(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-N-methylsulfonyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxamide

C30H39F3N4O4S — CID 140859277

IUPAC(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-N-methylsulfonyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cc(N[C@@H]2[C@@H](C(C)(C)C)[C@H](C(=O)NS(C)(=O)=O)N(C(=O)C3CCCCC3)[C@@H]2c2ccccc2)n1
InChIInChI=1S/C30H39F3N4O4S/c1-18-16-21(30(31,32)33)17-22(34-18)35-24-23(29(2,3)4)26(27(38)36-42(5,40)41)37(25(24)19-12-8-6-9-13-19)28(39)20-14-10-7-11-15-20/h6,8-9,12-13,16-17,20,23-26H,7,10-11,14-15H2,1-5H3,(H,34,35)(H,36,38)/t23-,24-,25-,26-/m1/s1
InChIKeyNHUTTYJBBXVCFN-VEYUFSJPSA-N
MW608.73 g/mol
LogP5.46
Rot. Bonds6

About (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-N-methylsulfonyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxamide

(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-N-methylsulfonyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxamide (PubChem CID 140859277) has the molecular formula C30H39F3N4O4S and a molecular weight of 608.73 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-N-methylsulfonyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-N-methylsulfonyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxamide
PubChem CID140859277
Molecular FormulaC30H39F3N4O4S
Molecular Weight608.73 g/mol
Exact Mass608.26
IUPAC Name(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-N-methylsulfonyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cc(N[C@@H]2[C@@H](C(C)(C)C)[C@H](C(=O)NS(C)(=O)=O)N(C(=O)C3CCCCC3)[C@@H]2c2ccccc2)n1
InChIInChI=1S/C30H39F3N4O4S/c1-18-16-21(30(31,32)33)17-22(34-18)35-24-23(29(2,3)4)26(27(38)36-42(5,40)41)37(25(24)19-12-8-6-9-13-19)28(39)20-14-10-7-11-15-20/h6,8-9,12-13,16-17,20,23-26H,7,10-11,14-15H2,1-5H3,(H,34,35)(H,36,38)/t23-,24-,25-,26-/m1/s1
InChIKeyNHUTTYJBBXVCFN-VEYUFSJPSA-N
XLogP5.46
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-N-methylsulfonyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-N-methylsulfonyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-N-methylsulfonyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxamide (CID 140859277) is (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-N-methylsulfonyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-N-methylsulfonyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-N-methylsulfonyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxamide is Cc1cc(C(F)(F)F)cc(N[C@@H]2[C@@H](C(C)(C)C)[C@H](C(=O)NS(C)(=O)=O)N(C(=O)C3CCCCC3)[C@@H]2c2ccccc2)n1.
What is the InChIKey of (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-N-methylsulfonyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxamide?
The InChIKey is NHUTTYJBBXVCFN-VEYUFSJPSA-N. The full InChI is InChI=1S/C30H39F3N4O4S/c1-18-16-21(30(31,32)33)17-22(34-18)35-24-23(29(2,3)4)26(27(38)36-42(5,40)41)37(25(24)19-12-8-6-9-13-19)28(39)20-14-10-7-11-15-20/h6,8-9,12-13,16-17,20,23-26H,7,10-11,14-15H2,1-5H3,(H,34,35)(H,36,38)/t23-,24-,25-,26-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-N-methylsulfonyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxamide?
(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-N-methylsulfonyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxamide has a molecular weight of 608.73 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-N-methylsulfonyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 140859277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).