N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide

C25H22ClF3N4O2 — CID 122445569

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide
SMILESC[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF3N4O2/c1-16(18-4-6-19(26)7-5-18)31-24(34)11-10-23-32-21-12-13-30-14-22(21)33(23)15-17-2-8-20(9-3-17)35-25(27,28)29/h2-9,12-14,16H,10-11,15H2,1H3,(H,31,34)/t16-/m0/s1
InChIKeyTWWDEINAZDZGHH-INIZCTEOSA-N
MW502.92 g/mol
LogP5.84
Rot. Bonds8

About N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide (PubChem CID 122445569) has the molecular formula C25H22ClF3N4O2 and a molecular weight of 502.92 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide
PubChem CID122445569
Molecular FormulaC25H22ClF3N4O2
Molecular Weight502.92 g/mol
Exact Mass502.14
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide
SMILESC[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF3N4O2/c1-16(18-4-6-19(26)7-5-18)31-24(34)11-10-23-32-21-12-13-30-14-22(21)33(23)15-17-2-8-20(9-3-17)35-25(27,28)29/h2-9,12-14,16H,10-11,15H2,1H3,(H,31,34)/t16-/m0/s1
InChIKeyTWWDEINAZDZGHH-INIZCTEOSA-N
XLogP5.84
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.92
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide (CID 122445569) is N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide is C[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide?
The InChIKey is TWWDEINAZDZGHH-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22ClF3N4O2/c1-16(18-4-6-19(26)7-5-18)31-24(34)11-10-23-32-21-12-13-30-14-22(21)33(23)15-17-2-8-20(9-3-17)35-25(27,28)29/h2-9,12-14,16H,10-11,15H2,1H3,(H,31,34)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide has a molecular weight of 502.92 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 122445569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).