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

C29H32F6N2O2 — CID 10120192

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCC(OCC3CC3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C29H32F6N2O2/c30-28(31,32)22-14-21(15-23(16-22)29(33,34)35)27(38)37-13-10-26(25(17-37)20-4-2-1-3-5-20)36-11-8-24(9-12-36)39-18-19-6-7-19/h1-5,14-16,19,24-26H,6-13,17-18H2
InChIKeyAYDPYJXHUGEZRW-UHFFFAOYSA-N
MW554.58 g/mol
LogP6.61
Rot. Bonds6

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

[3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone (PubChem CID 10120192) has the molecular formula C29H32F6N2O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone
PubChem CID10120192
Molecular FormulaC29H32F6N2O2
Molecular Weight554.58 g/mol
Exact Mass554.24
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCC(OCC3CC3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C29H32F6N2O2/c30-28(31,32)22-14-21(15-23(16-22)29(33,34)35)27(38)37-13-10-26(25(17-37)20-4-2-1-3-5-20)36-11-8-24(9-12-36)39-18-19-6-7-19/h1-5,14-16,19,24-26H,6-13,17-18H2
InChIKeyAYDPYJXHUGEZRW-UHFFFAOYSA-N
XLogP6.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.58
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone (CID 10120192) is [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCC(OCC3CC3)CC2)C(c2ccccc2)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone?
The InChIKey is AYDPYJXHUGEZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N2O2/c30-28(31,32)22-14-21(15-23(16-22)29(33,34)35)27(38)37-13-10-26(25(17-37)20-4-2-1-3-5-20)36-11-8-24(9-12-36)39-18-19-6-7-19/h1-5,14-16,19,24-26H,6-13,17-18H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone has a molecular weight of 554.58 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 10120192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).