(4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone

C28H31Cl2F3N6O2 — CID 91195425

IUPAC(4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCC[C@H]1CN(c2ncc(-c3cnc(C(O)C(F)(F)F)[nH]3)cc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H31Cl2F3N6O2/c1-2-20-16-38(26-22(30)13-18(14-35-26)23-15-34-25(36-23)24(40)28(31,32)33)11-12-39(20)21-7-9-37(10-8-21)27(41)17-3-5-19(29)6-4-17/h3-6,13-15,20-21,24,40H,2,7-12,16H2,1H3,(H,34,36)/t20-,24?/m0/s1
InChIKeyNJJBWGDLGCYSMY-QHELBMECSA-N
MW611.50 g/mol
LogP5.58
Rot. Bonds6

About (4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone

(4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 91195425) has the molecular formula C28H31Cl2F3N6O2 and a molecular weight of 611.50 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone
PubChem CID91195425
Molecular FormulaC28H31Cl2F3N6O2
Molecular Weight611.50 g/mol
Exact Mass610.18
IUPAC Name(4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCC[C@H]1CN(c2ncc(-c3cnc(C(O)C(F)(F)F)[nH]3)cc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H31Cl2F3N6O2/c1-2-20-16-38(26-22(30)13-18(14-35-26)23-15-34-25(36-23)24(40)28(31,32)33)11-12-39(20)21-7-9-37(10-8-21)27(41)17-3-5-19(29)6-4-17/h3-6,13-15,20-21,24,40H,2,7-12,16H2,1H3,(H,34,36)/t20-,24?/m0/s1
InChIKeyNJJBWGDLGCYSMY-QHELBMECSA-N
XLogP5.58
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.50
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(3,4-dichlorophenyl)-[4-[[[6-(1H-imidazol-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
CID 10623145
4-chloro-N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 46865102
(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
CID 58768061
4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide
CID 118705805
US9718828, Example, 523
CID 89389596
US9718828, Example, 524
CID 90311604
US9718828, Example, 535
CID 90311655
US10308636, Example 35-1
CID 118030507
4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide
CID 118705793
US11352340, Example 135
CID 129316142
4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 46881587
N-[2-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-N-ethyl-4-fluorobenzamide
CID 155538656

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone (CID 91195425) is (4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone is CC[C@H]1CN(c2ncc(-c3cnc(C(O)C(F)(F)F)[nH]3)cc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is NJJBWGDLGCYSMY-QHELBMECSA-N. The full InChI is InChI=1S/C28H31Cl2F3N6O2/c1-2-20-16-38(26-22(30)13-18(14-35-26)23-15-34-25(36-23)24(40)28(31,32)33)11-12-39(20)21-7-9-37(10-8-21)27(41)17-3-5-19(29)6-4-17/h3-6,13-15,20-21,24,40H,2,7-12,16H2,1H3,(H,34,36)/t20-,24?/m0/s1.
What are the key properties of (4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone?
(4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 611.50 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 91195425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).