benzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate

C34H38F6N4O3S — CID 10101202

IUPACbenzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cnc(NC(=O)OCc4ccccc4)s3)CC2)C1
InChIInChI=1S/C34H38F6N4O3S/c1-21(2)32(29(45)41-18-23-14-25(33(35,36)37)16-26(15-23)34(38,39)40)11-8-27(17-32)44-12-9-24(10-13-44)28-19-42-30(48-28)43-31(46)47-20-22-6-4-3-5-7-22/h3-7,14-16,19,21,24,27H,8-13,17-18,20H2,1-2H3,(H,41,45)(H,42,43,46)/t27-,32+/m1/s1
InChIKeyVMFNBZMWSFFJLS-ZUKKLESISA-N
MW696.76 g/mol
LogP8.62
Rot. Bonds9

About benzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate

benzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 10101202) has the molecular formula C34H38F6N4O3S and a molecular weight of 696.76 g/mol. Its IUPAC name is benzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate
PubChem CID10101202
Molecular FormulaC34H38F6N4O3S
Molecular Weight696.76 g/mol
Exact Mass696.26
IUPAC Namebenzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cnc(NC(=O)OCc4ccccc4)s3)CC2)C1
InChIInChI=1S/C34H38F6N4O3S/c1-21(2)32(29(45)41-18-23-14-25(33(35,36)37)16-26(15-23)34(38,39)40)11-8-27(17-32)44-12-9-24(10-13-44)28-19-42-30(48-28)43-31(46)47-20-22-6-4-3-5-7-22/h3-7,14-16,19,21,24,27H,8-13,17-18,20H2,1-2H3,(H,41,45)(H,42,43,46)/t27-,32+/m1/s1
InChIKeyVMFNBZMWSFFJLS-ZUKKLESISA-N
XLogP8.62
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of benzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate (CID 10101202) is benzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for benzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for benzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate is CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cnc(NC(=O)OCc4ccccc4)s3)CC2)C1.
What is the InChIKey of benzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is VMFNBZMWSFFJLS-ZUKKLESISA-N. The full InChI is InChI=1S/C34H38F6N4O3S/c1-21(2)32(29(45)41-18-23-14-25(33(35,36)37)16-26(15-23)34(38,39)40)11-8-27(17-32)44-12-9-24(10-13-44)28-19-42-30(48-28)43-31(46)47-20-22-6-4-3-5-7-22/h3-7,14-16,19,21,24,27H,8-13,17-18,20H2,1-2H3,(H,41,45)(H,42,43,46)/t27-,32+/m1/s1.
What are the key properties of benzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate?
benzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 696.76 g/mol, XLogP of 8.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 10101202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).