1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide

C33H31F4N5O2 — CID 42633520

IUPAC1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(C)[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIInChI=1S/C33H31F4N5O2/c1-19(2)28(30(43)41-26(18-39)16-24-4-3-20(17-38)15-27(24)34)42-29(33(35,36)37)23-7-5-21(6-8-23)22-9-11-25(12-10-22)32(13-14-32)31(40)44/h3-12,15,19,26,28-29,42H,13-14,16H2,1-2H3,(H2,40,44)(H,41,43)/t26-,28-,29-/m0/s1
InChIKeyCDFSITIHQOZSIN-ZXRKZBAXSA-N
MW605.64 g/mol
LogP5.35
Rot. Bonds11

About 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide

1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 42633520) has the molecular formula C33H31F4N5O2 and a molecular weight of 605.64 g/mol. Its IUPAC name is 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide
PubChem CID42633520
Molecular FormulaC33H31F4N5O2
Molecular Weight605.64 g/mol
Exact Mass605.24
IUPAC Name1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(C)[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIInChI=1S/C33H31F4N5O2/c1-19(2)28(30(43)41-26(18-39)16-24-4-3-20(17-38)15-27(24)34)42-29(33(35,36)37)23-7-5-21(6-8-23)22-9-11-25(12-10-22)32(13-14-32)31(40)44/h3-12,15,19,26,28-29,42H,13-14,16H2,1-2H3,(H2,40,44)(H,41,43)/t26-,28-,29-/m0/s1
InChIKeyCDFSITIHQOZSIN-ZXRKZBAXSA-N
XLogP5.35
TPSA131.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.64
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide (CID 42633520) is 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide is CC(C)[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F.
What is the InChIKey of 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is CDFSITIHQOZSIN-ZXRKZBAXSA-N. The full InChI is InChI=1S/C33H31F4N5O2/c1-19(2)28(30(43)41-26(18-39)16-24-4-3-20(17-38)15-27(24)34)42-29(33(35,36)37)23-7-5-21(6-8-23)22-9-11-25(12-10-22)32(13-14-32)31(40)44/h3-12,15,19,26,28-29,42H,13-14,16H2,1-2H3,(H2,40,44)(H,41,43)/t26-,28-,29-/m0/s1.
What are the key properties of 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide?
1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 605.64 g/mol, XLogP of 5.35, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 42633520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).