(4R)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

C32H46F3NO4 — CID 155941592

IUPAC(4R)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
SMILESC[C@H](CCC(=O)NCc1ccc(C(F)(F)F)cc1)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
InChIInChI=1S/C32H46F3NO4/c1-18(4-11-28(40)36-17-19-5-7-20(8-6-19)32(33,34)35)23-9-10-24-29-25(16-27(39)31(23,24)3)30(2)13-12-22(37)14-21(30)15-26(29)38/h5-8,18,21-27,29,37-39H,4,9-17H2,1-3H3,(H,36,40)/t18-,21?,22-,23-,24?,25?,26?,27+,29?,30+,31-/m1/s1
InChIKeyUSCJGHBDQLZBID-ABFZPYMPSA-N
MW565.72 g/mol
LogP5.70
Rot. Bonds6

About (4R)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

(4R)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 155941592) has the molecular formula C32H46F3NO4 and a molecular weight of 565.72 g/mol. Its IUPAC name is (4R)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

Compound Name(4R)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
PubChem CID155941592
Molecular FormulaC32H46F3NO4
Molecular Weight565.72 g/mol
Exact Mass565.34
IUPAC Name(4R)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
SMILESC[C@H](CCC(=O)NCc1ccc(C(F)(F)F)cc1)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
InChIInChI=1S/C32H46F3NO4/c1-18(4-11-28(40)36-17-19-5-7-20(8-6-19)32(33,34)35)23-9-10-24-29-25(16-27(39)31(23,24)3)30(2)13-12-22(37)14-21(30)15-26(29)38/h5-8,18,21-27,29,37-39H,4,9-17H2,1-3H3,(H,36,40)/t18-,21?,22-,23-,24?,25?,26?,27+,29?,30+,31-/m1/s1
InChIKeyUSCJGHBDQLZBID-ABFZPYMPSA-N
XLogP5.70
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (4R)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The IUPAC name of (4R)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 155941592) is (4R)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.
What is the SMILES notation for (4R)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The canonical SMILES for (4R)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is C[C@H](CCC(=O)NCc1ccc(C(F)(F)F)cc1)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.
What is the InChIKey of (4R)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The InChIKey is USCJGHBDQLZBID-ABFZPYMPSA-N. The full InChI is InChI=1S/C32H46F3NO4/c1-18(4-11-28(40)36-17-19-5-7-20(8-6-19)32(33,34)35)23-9-10-24-29-25(16-27(39)31(23,24)3)30(2)13-12-22(37)14-21(30)15-26(29)38/h5-8,18,21-27,29,37-39H,4,9-17H2,1-3H3,(H,36,40)/t18-,21?,22-,23-,24?,25?,26?,27+,29?,30+,31-/m1/s1.
What are the key properties of (4R)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
(4R)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 565.72 g/mol, XLogP of 5.70, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 155941592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).