N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide

C27H39F2NO5 — CID 130304013

IUPACN-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide
SMILESCC([C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)N(CC(F)F)C(=O)C1CC1
InChIInChI=1S/C27H39F2NO5/c1-14(30(13-23(28)29)24(34)15-4-5-15)16-7-9-27(35)18-10-20(31)19-11-21(32)22(33)12-25(19,2)17(18)6-8-26(16,27)3/h10,14-17,19,21-23,32-33,35H,4-9,11-13H2,1-3H3/t14?,16-,17?,19+,21-,22+,25-,26-,27-/m1/s1
InChIKeyOVOWWMYXNASLLL-PZQKALDGSA-N
MW495.61 g/mol
LogP3.08
Rot. Bonds5

About N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide

N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide (PubChem CID 130304013) has the molecular formula C27H39F2NO5 and a molecular weight of 495.61 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide
PubChem CID130304013
Molecular FormulaC27H39F2NO5
Molecular Weight495.61 g/mol
Exact Mass495.28
IUPAC NameN-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide
SMILESCC([C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)N(CC(F)F)C(=O)C1CC1
InChIInChI=1S/C27H39F2NO5/c1-14(30(13-23(28)29)24(34)15-4-5-15)16-7-9-27(35)18-10-20(31)19-11-21(32)22(33)12-25(19,2)17(18)6-8-26(16,27)3/h10,14-17,19,21-23,32-33,35H,4-9,11-13H2,1-3H3/t14?,16-,17?,19+,21-,22+,25-,26-,27-/m1/s1
InChIKeyOVOWWMYXNASLLL-PZQKALDGSA-N
XLogP3.08
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide (CID 130304013) is N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide is CC([C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)N(CC(F)F)C(=O)C1CC1.
What is the InChIKey of N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide?
The InChIKey is OVOWWMYXNASLLL-PZQKALDGSA-N. The full InChI is InChI=1S/C27H39F2NO5/c1-14(30(13-23(28)29)24(34)15-4-5-15)16-7-9-27(35)18-10-20(31)19-11-21(32)22(33)12-25(19,2)17(18)6-8-26(16,27)3/h10,14-17,19,21-23,32-33,35H,4-9,11-13H2,1-3H3/t14?,16-,17?,19+,21-,22+,25-,26-,27-/m1/s1.
What are the key properties of N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide?
N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide has a molecular weight of 495.61 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 130304013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).