(1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H33F4N3O4S — CID 142545135

IUPAC(1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(C)Nc1ccc(S(C)(=O)=O)cc1C(=O)N1[C@@H](C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2F)C2CC2)C[C@H]2C[C@]21C
InChIInChI=1S/C29H33F4N3O4S/c1-15(2)34-23-10-8-19(41(4,39)40)13-21(23)27(38)36-24(12-18-14-28(18,36)3)26(37)35-25(16-5-6-16)20-9-7-17(11-22(20)30)29(31,32)33/h7-11,13,15-16,18,24-25,34H,5-6,12,14H2,1-4H3,(H,35,37)/t18-,24+,25+,28+/m0/s1
InChIKeyMWHSOEZGMQFBKK-RYHIXWRXSA-N
MW595.66 g/mol
LogP5.33
Rot. Bonds8

About (1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 142545135) has the molecular formula C29H33F4N3O4S and a molecular weight of 595.66 g/mol. Its IUPAC name is (1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID142545135
Molecular FormulaC29H33F4N3O4S
Molecular Weight595.66 g/mol
Exact Mass595.21
IUPAC Name(1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(C)Nc1ccc(S(C)(=O)=O)cc1C(=O)N1[C@@H](C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2F)C2CC2)C[C@H]2C[C@]21C
InChIInChI=1S/C29H33F4N3O4S/c1-15(2)34-23-10-8-19(41(4,39)40)13-21(23)27(38)36-24(12-18-14-28(18,36)3)26(37)35-25(16-5-6-16)20-9-7-17(11-22(20)30)29(31,32)33/h7-11,13,15-16,18,24-25,34H,5-6,12,14H2,1-4H3,(H,35,37)/t18-,24+,25+,28+/m0/s1
InChIKeyMWHSOEZGMQFBKK-RYHIXWRXSA-N
XLogP5.33
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 142545135) is (1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(C)Nc1ccc(S(C)(=O)=O)cc1C(=O)N1[C@@H](C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2F)C2CC2)C[C@H]2C[C@]21C.
What is the InChIKey of (1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is MWHSOEZGMQFBKK-RYHIXWRXSA-N. The full InChI is InChI=1S/C29H33F4N3O4S/c1-15(2)34-23-10-8-19(41(4,39)40)13-21(23)27(38)36-24(12-18-14-28(18,36)3)26(37)35-25(16-5-6-16)20-9-7-17(11-22(20)30)29(31,32)33/h7-11,13,15-16,18,24-25,34H,5-6,12,14H2,1-4H3,(H,35,37)/t18-,24+,25+,28+/m0/s1.
What are the key properties of (1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 595.66 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 142545135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).