benzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate

C34H40ClF5N4O5 — CID 153296087

IUPACbenzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate
SMILESCCn1nc(C(=O)NC[C@@]2(O)CC[C@H](C)C[C@@H]2NC(=O)OCc2ccccc2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C34H40ClF5N4O5/c1-5-44-28(23-12-11-22(16-24(23)49-30(36)37)17-32(3,4)34(38,39)40)26(35)27(43-44)29(45)41-19-33(47)14-13-20(2)15-25(33)42-31(46)48-18-21-9-7-6-8-10-21/h6-12,16,20,25,30,47H,5,13-15,17-19H2,1-4H3,(H,41,45)(H,42,46)/t20-,25-,33-/m0/s1
InChIKeyJSHSBOJXDHBPOG-NEGARBDLSA-N
MW715.16 g/mol
LogP7.53
Rot. Bonds12

About benzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate

benzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate (PubChem CID 153296087) has the molecular formula C34H40ClF5N4O5 and a molecular weight of 715.16 g/mol. Its IUPAC name is benzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate
PubChem CID153296087
Molecular FormulaC34H40ClF5N4O5
Molecular Weight715.16 g/mol
Exact Mass714.26
IUPAC Namebenzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate
SMILESCCn1nc(C(=O)NC[C@@]2(O)CC[C@H](C)C[C@@H]2NC(=O)OCc2ccccc2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C34H40ClF5N4O5/c1-5-44-28(23-12-11-22(16-24(23)49-30(36)37)17-32(3,4)34(38,39)40)26(35)27(43-44)29(45)41-19-33(47)14-13-20(2)15-25(33)42-31(46)48-18-21-9-7-6-8-10-21/h6-12,16,20,25,30,47H,5,13-15,17-19H2,1-4H3,(H,41,45)(H,42,46)/t20-,25-,33-/m0/s1
InChIKeyJSHSBOJXDHBPOG-NEGARBDLSA-N
XLogP7.53
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.16
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate with MolForge

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Related Compounds

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
CID 153296146
4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide;sulfur dioxide
CID 162126713
N-[[(2S,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide
CID 159641376
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropanoyl)phenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 153296102
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 153296056
benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate
CID 153296021
4-chloro-5-[3-(difluoromethoxy)-5-(2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 158117998
4-chloro-5-[2,6-difluoro-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 153296264
4-chloro-5-[4-(difluoromethoxy)-6-(2,2-dimethylpropyl)-3-pyridinyl]-N-[[(1R,2R,4R)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide;4-chloro-5-[4-(difluoromethoxy)-6-(2,2-dimethylpropyl)-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide;4-chloro-5-[4-(difluoromethoxy)-6-(2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;4-chloro-5-[4-(difluoromethoxy)-6-(2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;4-chloro-5-[6-(2,2-dimethylpropoxy)-4-methoxy-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;5-[4-(difluoromethoxy)-6-(2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide;5-[4-(difluoromethoxy)-6-(2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;heptakis(sulfur dioxide)
CID 159297533
benzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate
CID 156696691
4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
CID 175085731
4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole
CID 153295881

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate (CID 153296087) is benzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate is CCn1nc(C(=O)NC[C@@]2(O)CC[C@H](C)C[C@@H]2NC(=O)OCc2ccccc2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of benzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate?
The InChIKey is JSHSBOJXDHBPOG-NEGARBDLSA-N. The full InChI is InChI=1S/C34H40ClF5N4O5/c1-5-44-28(23-12-11-22(16-24(23)49-30(36)37)17-32(3,4)34(38,39)40)26(35)27(43-44)29(45)41-19-33(47)14-13-20(2)15-25(33)42-31(46)48-18-21-9-7-6-8-10-21/h6-12,16,20,25,30,47H,5,13-15,17-19H2,1-4H3,(H,41,45)(H,42,46)/t20-,25-,33-/m0/s1.
What are the key properties of benzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate?
benzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate has a molecular weight of 715.16 g/mol, XLogP of 7.53, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate is sourced from PubChem (CID 153296087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).