[3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone

C29H32ClF6N3O2 — CID 10121538

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCOCC2N2CCCCC2)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H32ClF6N3O2/c30-23-6-4-19(5-7-23)24-17-38(27(40)20-14-21(28(31,32)33)16-22(15-20)29(34,35)36)11-8-25(24)39-12-13-41-18-26(39)37-9-2-1-3-10-37/h4-7,14-16,24-26H,1-3,8-13,17-18H2
InChIKeyUJTQMWZLDPPMLN-UHFFFAOYSA-N
MW604.04 g/mol
LogP6.52
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone (PubChem CID 10121538) has the molecular formula C29H32ClF6N3O2 and a molecular weight of 604.04 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone
PubChem CID10121538
Molecular FormulaC29H32ClF6N3O2
Molecular Weight604.04 g/mol
Exact Mass603.21
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCOCC2N2CCCCC2)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H32ClF6N3O2/c30-23-6-4-19(5-7-23)24-17-38(27(40)20-14-21(28(31,32)33)16-22(15-20)29(34,35)36)11-8-25(24)39-12-13-41-18-26(39)37-9-2-1-3-10-37/h4-7,14-16,24-26H,1-3,8-13,17-18H2
InChIKeyUJTQMWZLDPPMLN-UHFFFAOYSA-N
XLogP6.52
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.04
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid
CID 91592236
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 87992818
[3,5-bis(trifluoromethyl)phenyl]-[(3R,4S)-3-(4-fluorophenyl)-4-morpholin-4-ylpiperidin-1-yl]methanone
CID 131724168
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone
CID 87910244
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(2-chlorophenyl)-4-morpholin-4-ylpiperidin-1-yl]methanone
CID 87993188
[4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87993067
9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 87992689
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-morpholin-4-ylphenyl)-4-phenylpiperidin-1-yl]methanone
CID 87992886
1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 87993218
1-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]pyrrolidin-3-one
CID 10163079
N-[1-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 139998658
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 18001177

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone (CID 10121538) is [3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCOCC2N2CCCCC2)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone?
The InChIKey is UJTQMWZLDPPMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF6N3O2/c30-23-6-4-19(5-7-23)24-17-38(27(40)20-14-21(28(31,32)33)16-22(15-20)29(34,35)36)11-8-25(24)39-12-13-41-18-26(39)37-9-2-1-3-10-37/h4-7,14-16,24-26H,1-3,8-13,17-18H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone has a molecular weight of 604.04 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 10121538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).