tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate

C25H31F4N3O3 — CID 69356847

IUPACtert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H31F4N3O3/c1-24(2,3)35-23(34)32(15-22(33)31-14-19(26)12-21(31)13-30)20-10-6-17(7-11-20)16-4-8-18(9-5-16)25(27,28)29/h4-5,8-9,17,19-21H,6-7,10-12,14-15H2,1-3H3/t17?,19-,20?,21-/m0/s1
InChIKeyFQGHMGMSSVCQBD-YXIVMFJDSA-N
MW497.53 g/mol
LogP5.43
Rot. Bonds4

About tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate

tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate (PubChem CID 69356847) has the molecular formula C25H31F4N3O3 and a molecular weight of 497.53 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate
PubChem CID69356847
Molecular FormulaC25H31F4N3O3
Molecular Weight497.53 g/mol
Exact Mass497.23
IUPAC Nametert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H31F4N3O3/c1-24(2,3)35-23(34)32(15-22(33)31-14-19(26)12-21(31)13-30)20-10-6-17(7-11-20)16-4-8-18(9-5-16)25(27,28)29/h4-5,8-9,17,19-21H,6-7,10-12,14-15H2,1-3H3/t17?,19-,20?,21-/m0/s1
InChIKeyFQGHMGMSSVCQBD-YXIVMFJDSA-N
XLogP5.43
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69359152
tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate
CID 66924170
4-fluoro-1-[2-[(4-phenylcyclohexyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 21090367
tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butan-2-yl]carbamate
CID 91550745
4-fluoro-1-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 21090356
tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 162340809
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
tert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 119039832
tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 156694625
(4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
CID 143086784
(2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 10203194
tert-butyl N-cyclopropyl-N-[2-[3-(4-fluoro-3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 176582506

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate (CID 69356847) is tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C1CCC(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
The InChIKey is FQGHMGMSSVCQBD-YXIVMFJDSA-N. The full InChI is InChI=1S/C25H31F4N3O3/c1-24(2,3)35-23(34)32(15-22(33)31-14-19(26)12-21(31)13-30)20-10-6-17(7-11-20)16-4-8-18(9-5-16)25(27,28)29/h4-5,8-9,17,19-21H,6-7,10-12,14-15H2,1-3H3/t17?,19-,20?,21-/m0/s1.
What are the key properties of tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate has a molecular weight of 497.53 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate is sourced from PubChem (CID 69356847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).