bis[4-(4-fluorophenyl)-3-[4-[2-methyl-5-(trifluoromethyl)anilino]-3-pyridinyl]piperidin-1-yl]methanone

C49H44F8N6O — CID 174770612

IUPACbis[4-(4-fluorophenyl)-3-[4-[2-methyl-5-(trifluoromethyl)anilino]-3-pyridinyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(F)(F)F)cc1Nc1ccncc1C1CN(C(=O)N2CCC(c3ccc(F)cc3)C(c3cnccc3Nc3cc(C(F)(F)F)ccc3C)C2)CCC1c1ccc(F)cc1
InChIInChI=1S/C49H44F8N6O/c1-29-3-9-33(48(52,53)54)23-45(29)60-43-15-19-58-25-39(43)41-27-62(21-17-37(41)31-5-11-35(50)12-6-31)47(64)63-22-18-38(32-7-13-36(51)14-8-32)42(28-63)40-26-59-20-16-44(40)61-46-24-34(49(55,56)57)10-4-30(46)2/h3-16,19-20,23-26,37-38,41-42H,17-18,21-22,27-28H2,1-2H3,(H,58,60)(H,59,61)
InChIKeyZMQZHGJYKVMSJC-UHFFFAOYSA-N
MW884.92 g/mol
LogP12.86
Rot. Bonds8

About bis[4-(4-fluorophenyl)-3-[4-[2-methyl-5-(trifluoromethyl)anilino]-3-pyridinyl]piperidin-1-yl]methanone

bis[4-(4-fluorophenyl)-3-[4-[2-methyl-5-(trifluoromethyl)anilino]-3-pyridinyl]piperidin-1-yl]methanone (PubChem CID 174770612) has the molecular formula C49H44F8N6O and a molecular weight of 884.92 g/mol. Its IUPAC name is bis[4-(4-fluorophenyl)-3-[4-[2-methyl-5-(trifluoromethyl)anilino]-3-pyridinyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namebis[4-(4-fluorophenyl)-3-[4-[2-methyl-5-(trifluoromethyl)anilino]-3-pyridinyl]piperidin-1-yl]methanone
PubChem CID174770612
Molecular FormulaC49H44F8N6O
Molecular Weight884.92 g/mol
Exact Mass884.34
IUPAC Namebis[4-(4-fluorophenyl)-3-[4-[2-methyl-5-(trifluoromethyl)anilino]-3-pyridinyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(F)(F)F)cc1Nc1ccncc1C1CN(C(=O)N2CCC(c3ccc(F)cc3)C(c3cnccc3Nc3cc(C(F)(F)F)ccc3C)C2)CCC1c1ccc(F)cc1
InChIInChI=1S/C49H44F8N6O/c1-29-3-9-33(48(52,53)54)23-45(29)60-43-15-19-58-25-39(43)41-27-62(21-17-37(41)31-5-11-35(50)12-6-31)47(64)63-22-18-38(32-7-13-36(51)14-8-32)42(28-63)40-26-59-20-16-44(40)61-46-24-34(49(55,56)57)10-4-30(46)2/h3-16,19-20,23-26,37-38,41-42H,17-18,21-22,27-28H2,1-2H3,(H,58,60)(H,59,61)
InChIKeyZMQZHGJYKVMSJC-UHFFFAOYSA-N
XLogP12.86
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.92
LogP ≤ 512.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-methyl-5-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062753
3-[2-fluoro-5-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062709
4-fluoro-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
CID 66480354
(2S)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 66478130
4-(1-hydroxyethyl)-N-[2-methyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 111566336
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 87992818
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921725
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87628358
3-[2-chloro-5-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062553
[3-[3-(4-methyl-3-pyridinyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241343
3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid
CID 77105912
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 130454988

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-fluorophenyl)-3-[4-[2-methyl-5-(trifluoromethyl)anilino]-3-pyridinyl]piperidin-1-yl]methanone?
The IUPAC name of bis[4-(4-fluorophenyl)-3-[4-[2-methyl-5-(trifluoromethyl)anilino]-3-pyridinyl]piperidin-1-yl]methanone (CID 174770612) is bis[4-(4-fluorophenyl)-3-[4-[2-methyl-5-(trifluoromethyl)anilino]-3-pyridinyl]piperidin-1-yl]methanone.
What is the SMILES notation for bis[4-(4-fluorophenyl)-3-[4-[2-methyl-5-(trifluoromethyl)anilino]-3-pyridinyl]piperidin-1-yl]methanone?
The canonical SMILES for bis[4-(4-fluorophenyl)-3-[4-[2-methyl-5-(trifluoromethyl)anilino]-3-pyridinyl]piperidin-1-yl]methanone is Cc1ccc(C(F)(F)F)cc1Nc1ccncc1C1CN(C(=O)N2CCC(c3ccc(F)cc3)C(c3cnccc3Nc3cc(C(F)(F)F)ccc3C)C2)CCC1c1ccc(F)cc1.
What is the InChIKey of bis[4-(4-fluorophenyl)-3-[4-[2-methyl-5-(trifluoromethyl)anilino]-3-pyridinyl]piperidin-1-yl]methanone?
The InChIKey is ZMQZHGJYKVMSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44F8N6O/c1-29-3-9-33(48(52,53)54)23-45(29)60-43-15-19-58-25-39(43)41-27-62(21-17-37(41)31-5-11-35(50)12-6-31)47(64)63-22-18-38(32-7-13-36(51)14-8-32)42(28-63)40-26-59-20-16-44(40)61-46-24-34(49(55,56)57)10-4-30(46)2/h3-16,19-20,23-26,37-38,41-42H,17-18,21-22,27-28H2,1-2H3,(H,58,60)(H,59,61).
What are the key properties of bis[4-(4-fluorophenyl)-3-[4-[2-methyl-5-(trifluoromethyl)anilino]-3-pyridinyl]piperidin-1-yl]methanone?
bis[4-(4-fluorophenyl)-3-[4-[2-methyl-5-(trifluoromethyl)anilino]-3-pyridinyl]piperidin-1-yl]methanone has a molecular weight of 884.92 g/mol, XLogP of 12.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-fluorophenyl)-3-[4-[2-methyl-5-(trifluoromethyl)anilino]-3-pyridinyl]piperidin-1-yl]methanone is sourced from PubChem (CID 174770612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).