N-[1-(cyclopropylmethyl)-3-phenylpiperidin-3-yl]-2-methoxy-4,6-bis(trifluoromethyl)benzamide

C25H26F6N2O2 — CID 46848592

IUPACN-[1-(cyclopropylmethyl)-3-phenylpiperidin-3-yl]-2-methoxy-4,6-bis(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1(c2ccccc2)CCCN(CC2CC2)C1
InChIInChI=1S/C25H26F6N2O2/c1-35-20-13-18(24(26,27)28)12-19(25(29,30)31)21(20)22(34)32-23(17-6-3-2-4-7-17)10-5-11-33(15-23)14-16-8-9-16/h2-4,6-7,12-13,16H,5,8-11,14-15H2,1H3,(H,32,34)
InChIKeyZQTLLEQBUNKYFU-UHFFFAOYSA-N
MW500.48 g/mol
LogP5.86
Rot. Bonds6

About N-[1-(cyclopropylmethyl)-3-phenylpiperidin-3-yl]-2-methoxy-4,6-bis(trifluoromethyl)benzamide

N-[1-(cyclopropylmethyl)-3-phenylpiperidin-3-yl]-2-methoxy-4,6-bis(trifluoromethyl)benzamide (PubChem CID 46848592) has the molecular formula C25H26F6N2O2 and a molecular weight of 500.48 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)-3-phenylpiperidin-3-yl]-2-methoxy-4,6-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(cyclopropylmethyl)-3-phenylpiperidin-3-yl]-2-methoxy-4,6-bis(trifluoromethyl)benzamide
PubChem CID46848592
Molecular FormulaC25H26F6N2O2
Molecular Weight500.48 g/mol
Exact Mass500.19
IUPAC NameN-[1-(cyclopropylmethyl)-3-phenylpiperidin-3-yl]-2-methoxy-4,6-bis(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1(c2ccccc2)CCCN(CC2CC2)C1
InChIInChI=1S/C25H26F6N2O2/c1-35-20-13-18(24(26,27)28)12-19(25(29,30)31)21(20)22(34)32-23(17-6-3-2-4-7-17)10-5-11-33(15-23)14-16-8-9-16/h2-4,6-7,12-13,16H,5,8-11,14-15H2,1H3,(H,32,34)
InChIKeyZQTLLEQBUNKYFU-UHFFFAOYSA-N
XLogP5.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylmethyl)-3-phenylpiperidin-3-yl]-2-methoxy-4,6-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(cyclopropylmethyl)-3-phenylpiperidin-3-yl]-2-methoxy-4,6-bis(trifluoromethyl)benzamide (CID 46848592) is N-[1-(cyclopropylmethyl)-3-phenylpiperidin-3-yl]-2-methoxy-4,6-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(cyclopropylmethyl)-3-phenylpiperidin-3-yl]-2-methoxy-4,6-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(cyclopropylmethyl)-3-phenylpiperidin-3-yl]-2-methoxy-4,6-bis(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1(c2ccccc2)CCCN(CC2CC2)C1.
What is the InChIKey of N-[1-(cyclopropylmethyl)-3-phenylpiperidin-3-yl]-2-methoxy-4,6-bis(trifluoromethyl)benzamide?
The InChIKey is ZQTLLEQBUNKYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N2O2/c1-35-20-13-18(24(26,27)28)12-19(25(29,30)31)21(20)22(34)32-23(17-6-3-2-4-7-17)10-5-11-33(15-23)14-16-8-9-16/h2-4,6-7,12-13,16H,5,8-11,14-15H2,1H3,(H,32,34).
What are the key properties of N-[1-(cyclopropylmethyl)-3-phenylpiperidin-3-yl]-2-methoxy-4,6-bis(trifluoromethyl)benzamide?
N-[1-(cyclopropylmethyl)-3-phenylpiperidin-3-yl]-2-methoxy-4,6-bis(trifluoromethyl)benzamide has a molecular weight of 500.48 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylmethyl)-3-phenylpiperidin-3-yl]-2-methoxy-4,6-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 46848592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).