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

C28H37F2NO5 — CID 138511474

IUPACN-(2,2-difluoroethyl)-N-[1-[(14S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
SMILESCC(C1CC[C@@]2(O)C3=CC(=O)C4CC(O)CCC4(C)C3CCC12C)N(CC(F)F)C(=O)c1ccco1
InChIInChI=1S/C28H37F2NO5/c1-16(31(15-24(29)30)25(34)23-5-4-12-36-23)18-8-11-28(35)20-14-22(33)21-13-17(32)6-9-26(21,2)19(20)7-10-27(18,28)3/h4-5,12,14,16-19,21,24,32,35H,6-11,13,15H2,1-3H3/t16?,17?,18?,19?,21?,26?,27?,28-/m1/s1
InChIKeyWEIYVHXOLGDQHQ-DFIQLMOQSA-N
MW505.60 g/mol
LogP4.61
Rot. Bonds5

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

N-(2,2-difluoroethyl)-N-[1-[(14S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide (PubChem CID 138511474) has the molecular formula C28H37F2NO5 and a molecular weight of 505.60 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-[1-[(14S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-[1-[(14S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
PubChem CID138511474
Molecular FormulaC28H37F2NO5
Molecular Weight505.60 g/mol
Exact Mass505.26
IUPAC NameN-(2,2-difluoroethyl)-N-[1-[(14S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
SMILESCC(C1CC[C@@]2(O)C3=CC(=O)C4CC(O)CCC4(C)C3CCC12C)N(CC(F)F)C(=O)c1ccco1
InChIInChI=1S/C28H37F2NO5/c1-16(31(15-24(29)30)25(34)23-5-4-12-36-23)18-8-11-28(35)20-14-22(33)21-13-17(32)6-9-26(21,2)19(20)7-10-27(18,28)3/h4-5,12,14,16-19,21,24,32,35H,6-11,13,15H2,1-3H3/t16?,17?,18?,19?,21?,26?,27?,28-/m1/s1
InChIKeyWEIYVHXOLGDQHQ-DFIQLMOQSA-N
XLogP4.61
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-[1-[(14S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-[1-[(14S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide (CID 138511474) is N-(2,2-difluoroethyl)-N-[1-[(14S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-[1-[(14S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-[1-[(14S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide is CC(C1CC[C@@]2(O)C3=CC(=O)C4CC(O)CCC4(C)C3CCC12C)N(CC(F)F)C(=O)c1ccco1.
What is the InChIKey of N-(2,2-difluoroethyl)-N-[1-[(14S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide?
The InChIKey is WEIYVHXOLGDQHQ-DFIQLMOQSA-N. The full InChI is InChI=1S/C28H37F2NO5/c1-16(31(15-24(29)30)25(34)23-5-4-12-36-23)18-8-11-28(35)20-14-22(33)21-13-17(32)6-9-26(21,2)19(20)7-10-27(18,28)3/h4-5,12,14,16-19,21,24,32,35H,6-11,13,15H2,1-3H3/t16?,17?,18?,19?,21?,26?,27?,28-/m1/s1.
What are the key properties of N-(2,2-difluoroethyl)-N-[1-[(14S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide?
N-(2,2-difluoroethyl)-N-[1-[(14S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-[1-[(14S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 138511474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).