1-[1-[2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]piperidin-4-yl]cyclopropane-1-carboxamide

C32H35Cl2F6N3O2 — CID 22314765

IUPAC1-[1-[2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]piperidin-4-yl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(C2CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)CC2)CC1
InChIInChI=1S/C32H35Cl2F6N3O2/c33-25-3-2-22(18-26(25)34)29(9-13-42-11-4-21(5-12-42)30(7-8-30)28(41)45)6-1-10-43(19-29)27(44)16-20-14-23(31(35,36)37)17-24(15-20)32(38,39)40/h2-3,14-15,17-18,21H,1,4-13,16,19H2,(H2,41,45)
InChIKeyPZXNJSQEXCSESA-UHFFFAOYSA-N
MW678.55 g/mol
LogP7.50
Rot. Bonds8

About 1-[1-[2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]piperidin-4-yl]cyclopropane-1-carboxamide

1-[1-[2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]piperidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 22314765) has the molecular formula C32H35Cl2F6N3O2 and a molecular weight of 678.55 g/mol. Its IUPAC name is 1-[1-[2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]piperidin-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[1-[2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]piperidin-4-yl]cyclopropane-1-carboxamide
PubChem CID22314765
Molecular FormulaC32H35Cl2F6N3O2
Molecular Weight678.55 g/mol
Exact Mass677.20
IUPAC Name1-[1-[2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]piperidin-4-yl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(C2CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)CC2)CC1
InChIInChI=1S/C32H35Cl2F6N3O2/c33-25-3-2-22(18-26(25)34)29(9-13-42-11-4-21(5-12-42)30(7-8-30)28(41)45)6-1-10-43(19-29)27(44)16-20-14-23(31(35,36)37)17-24(15-20)32(38,39)40/h2-3,14-15,17-18,21H,1,4-13,16,19H2,(H2,41,45)
InChIKeyPZXNJSQEXCSESA-UHFFFAOYSA-N
XLogP7.50
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.55
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]piperidin-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[1-[2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]piperidin-4-yl]cyclopropane-1-carboxamide (CID 22314765) is 1-[1-[2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]piperidin-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[1-[2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]piperidin-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[1-[2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]piperidin-4-yl]cyclopropane-1-carboxamide is NC(=O)C1(C2CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)CC2)CC1.
What is the InChIKey of 1-[1-[2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]piperidin-4-yl]cyclopropane-1-carboxamide?
The InChIKey is PZXNJSQEXCSESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2F6N3O2/c33-25-3-2-22(18-26(25)34)29(9-13-42-11-4-21(5-12-42)30(7-8-30)28(41)45)6-1-10-43(19-29)27(44)16-20-14-23(31(35,36)37)17-24(15-20)32(38,39)40/h2-3,14-15,17-18,21H,1,4-13,16,19H2,(H2,41,45).
What are the key properties of 1-[1-[2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]piperidin-4-yl]cyclopropane-1-carboxamide?
1-[1-[2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]piperidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 678.55 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]piperidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 22314765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).