N-[4-[2-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetyl]-6-methyl-2-pyridinyl]-2-methylpropanamide

C23H26ClF3N4O2 — CID 163448313

IUPACN-[4-[2-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetyl]-6-methyl-2-pyridinyl]-2-methylpropanamide
SMILESCc1cc(C(=O)C[C@@H]2CCCN(c3ncc(C(F)(F)F)cc3Cl)C2)cc(NC(=O)C(C)C)n1
InChIInChI=1S/C23H26ClF3N4O2/c1-13(2)22(33)30-20-9-16(7-14(3)29-20)19(32)8-15-5-4-6-31(12-15)21-18(24)10-17(11-28-21)23(25,26)27/h7,9-11,13,15H,4-6,8,12H2,1-3H3,(H,29,30,33)/t15-/m0/s1
InChIKeyBEKKESJISMSHAL-HNNXBMFYSA-N
MW482.93 g/mol
LogP5.54
Rot. Bonds6

About N-[4-[2-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetyl]-6-methyl-2-pyridinyl]-2-methylpropanamide

N-[4-[2-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetyl]-6-methyl-2-pyridinyl]-2-methylpropanamide (PubChem CID 163448313) has the molecular formula C23H26ClF3N4O2 and a molecular weight of 482.93 g/mol. Its IUPAC name is N-[4-[2-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetyl]-6-methyl-2-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetyl]-6-methyl-2-pyridinyl]-2-methylpropanamide
PubChem CID163448313
Molecular FormulaC23H26ClF3N4O2
Molecular Weight482.93 g/mol
Exact Mass482.17
IUPAC NameN-[4-[2-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetyl]-6-methyl-2-pyridinyl]-2-methylpropanamide
SMILESCc1cc(C(=O)C[C@@H]2CCCN(c3ncc(C(F)(F)F)cc3Cl)C2)cc(NC(=O)C(C)C)n1
InChIInChI=1S/C23H26ClF3N4O2/c1-13(2)22(33)30-20-9-16(7-14(3)29-20)19(32)8-15-5-4-6-31(12-15)21-18(24)10-17(11-28-21)23(25,26)27/h7,9-11,13,15H,4-6,8,12H2,1-3H3,(H,29,30,33)/t15-/m0/s1
InChIKeyBEKKESJISMSHAL-HNNXBMFYSA-N
XLogP5.54
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.93
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-6-methylpyridine-4-carboxamide
CID 175146024
2-[3-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
CID 80673381
N-[4-[2-[(3S)-1-[3-chloro-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-3-yl]acetyl]-2-pyridinyl]propanamide
CID 163635095
N-[4-[(4R)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]pentanoyl]-6-methyl-2-pyridinyl]acetamide
CID 159050031
N-[4-[(4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]pentanoyl]-6-methyl-2-pyridinyl]propanamide
CID 158930033
N-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 166600949
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid
CID 64616049
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol
CID 55064792
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate
CID 118249912
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 24680931
(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
CID 68801517
2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methoxy]pyrazine
CID 163354160

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetyl]-6-methyl-2-pyridinyl]-2-methylpropanamide?
The IUPAC name of N-[4-[2-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetyl]-6-methyl-2-pyridinyl]-2-methylpropanamide (CID 163448313) is N-[4-[2-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetyl]-6-methyl-2-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[2-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetyl]-6-methyl-2-pyridinyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[2-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetyl]-6-methyl-2-pyridinyl]-2-methylpropanamide is Cc1cc(C(=O)C[C@@H]2CCCN(c3ncc(C(F)(F)F)cc3Cl)C2)cc(NC(=O)C(C)C)n1.
What is the InChIKey of N-[4-[2-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetyl]-6-methyl-2-pyridinyl]-2-methylpropanamide?
The InChIKey is BEKKESJISMSHAL-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26ClF3N4O2/c1-13(2)22(33)30-20-9-16(7-14(3)29-20)19(32)8-15-5-4-6-31(12-15)21-18(24)10-17(11-28-21)23(25,26)27/h7,9-11,13,15H,4-6,8,12H2,1-3H3,(H,29,30,33)/t15-/m0/s1.
What are the key properties of N-[4-[2-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetyl]-6-methyl-2-pyridinyl]-2-methylpropanamide?
N-[4-[2-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetyl]-6-methyl-2-pyridinyl]-2-methylpropanamide has a molecular weight of 482.93 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetyl]-6-methyl-2-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 163448313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).