benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate

C30H27F3N6O2 — CID 156500400

IUPACbenzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate
SMILESCc1cc(C(F)(F)F)c(C#N)c(N2CCC[C@H]2c2nccn2-c2ccccc2CNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C30H27F3N6O2/c1-20-16-24(30(31,32)33)23(17-34)27(37-20)38-14-7-12-26(38)28-35-13-15-39(28)25-11-6-5-10-22(25)18-36-29(40)41-19-21-8-3-2-4-9-21/h2-6,8-11,13,15-16,26H,7,12,14,18-19H2,1H3,(H,36,40)/t26-/m0/s1
InChIKeyLORPFFLHEUPQBI-SANMLTNESA-N
MW560.58 g/mol
LogP6.23
Rot. Bonds7

About benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate

benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate (PubChem CID 156500400) has the molecular formula C30H27F3N6O2 and a molecular weight of 560.58 g/mol. Its IUPAC name is benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate
PubChem CID156500400
Molecular FormulaC30H27F3N6O2
Molecular Weight560.58 g/mol
Exact Mass560.21
IUPAC Namebenzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate
SMILESCc1cc(C(F)(F)F)c(C#N)c(N2CCC[C@H]2c2nccn2-c2ccccc2CNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C30H27F3N6O2/c1-20-16-24(30(31,32)33)23(17-34)27(37-20)38-14-7-12-26(38)28-35-13-15-39(28)25-11-6-5-10-22(25)18-36-29(40)41-19-21-8-3-2-4-9-21/h2-6,8-11,13,15-16,26H,7,12,14,18-19H2,1H3,(H,36,40)/t26-/m0/s1
InChIKeyLORPFFLHEUPQBI-SANMLTNESA-N
XLogP6.23
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate (CID 156500400) is benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate is Cc1cc(C(F)(F)F)c(C#N)c(N2CCC[C@H]2c2nccn2-c2ccccc2CNC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate?
The InChIKey is LORPFFLHEUPQBI-SANMLTNESA-N. The full InChI is InChI=1S/C30H27F3N6O2/c1-20-16-24(30(31,32)33)23(17-34)27(37-20)38-14-7-12-26(38)28-35-13-15-39(28)25-11-6-5-10-22(25)18-36-29(40)41-19-21-8-3-2-4-9-21/h2-6,8-11,13,15-16,26H,7,12,14,18-19H2,1H3,(H,36,40)/t26-/m0/s1.
What are the key properties of benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate?
benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 560.58 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[2-[(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]imidazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 156500400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).