(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide

C24H29F3N2O5S — CID 155988399

IUPAC(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide
SMILESCC(C)Oc1ccccc1N[C@H]1CC[C@@H](C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)CC[C@@H]1O
InChIInChI=1S/C24H29F3N2O5S/c1-15(2)34-21-9-5-4-8-19(21)28-18-13-11-16(12-14-20(18)30)23(31)29-35(32,33)22-10-6-3-7-17(22)24(25,26)27/h3-10,15-16,18,20,28,30H,11-14H2,1-2H3,(H,29,31)/t16-,18+,20+/m1/s1
InChIKeyALMPRVDAVGFXJR-KPFFTGBYSA-N
MW514.57 g/mol
LogP4.33
Rot. Bonds7

About (1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide

(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide (PubChem CID 155988399) has the molecular formula C24H29F3N2O5S and a molecular weight of 514.57 g/mol. Its IUPAC name is (1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide
PubChem CID155988399
Molecular FormulaC24H29F3N2O5S
Molecular Weight514.57 g/mol
Exact Mass514.17
IUPAC Name(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide
SMILESCC(C)Oc1ccccc1N[C@H]1CC[C@@H](C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)CC[C@@H]1O
InChIInChI=1S/C24H29F3N2O5S/c1-15(2)34-21-9-5-4-8-19(21)28-18-13-11-16(12-14-20(18)30)23(31)29-35(32,33)22-10-6-3-7-17(22)24(25,26)27/h3-10,15-16,18,20,28,30H,11-14H2,1-2H3,(H,29,31)/t16-,18+,20+/m1/s1
InChIKeyALMPRVDAVGFXJR-KPFFTGBYSA-N
XLogP4.33
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide
CID 155988400
N'-[2-(trifluoromethyl)phenyl]sulfonylcyclopropanecarbohydrazide
CID 8523817
2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 110161281
4-N-(2-fluorophenyl)-1-N-(2-propan-2-yloxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109150874
N-[(1S,2S)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzenesulfonamide
CID 104953174
N-(2-propan-2-yloxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 119284707
2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
CID 110161255
N-[6-(2-propan-2-yloxyanilino)pyridazin-3-yl]cyclopropanecarboxamide
CID 113048614
2-propan-2-yloxy-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 64754868
1-(2-hydroxycyclohexyl)-3-(2-propan-2-yloxyphenyl)urea
CID 110933007
1-N-(3-methylbutyl)-4-N-(2-propan-2-yloxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109149770
N-[2-oxo-2-(2-propan-2-yloxyanilino)ethyl]cyclohexanecarboxamide
CID 112998973

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide?
The IUPAC name of (1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide (CID 155988399) is (1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide.
What is the SMILES notation for (1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide?
The canonical SMILES for (1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide is CC(C)Oc1ccccc1N[C@H]1CC[C@@H](C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)CC[C@@H]1O.
What is the InChIKey of (1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide?
The InChIKey is ALMPRVDAVGFXJR-KPFFTGBYSA-N. The full InChI is InChI=1S/C24H29F3N2O5S/c1-15(2)34-21-9-5-4-8-19(21)28-18-13-11-16(12-14-20(18)30)23(31)29-35(32,33)22-10-6-3-7-17(22)24(25,26)27/h3-10,15-16,18,20,28,30H,11-14H2,1-2H3,(H,29,31)/t16-,18+,20+/m1/s1.
What are the key properties of (1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide?
(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide is sourced from PubChem (CID 155988399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).