N-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide

C30H28Cl2F6N2O — CID 44536888

IUPACN-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NC(CCCN1CCC(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H28Cl2F6N2O/c31-25-9-8-21(17-26(25)32)27(7-4-12-40-13-10-20(11-14-40)19-5-2-1-3-6-19)39-28(41)22-15-23(29(33,34)35)18-24(16-22)30(36,37)38/h1-3,5-6,8-9,15-18,20,27H,4,7,10-14H2,(H,39,41)
InChIKeyYIWWKZYVHYEHKQ-UHFFFAOYSA-N
MW617.46 g/mol
LogP9.16
Rot. Bonds8

About N-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide

N-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 44536888) has the molecular formula C30H28Cl2F6N2O and a molecular weight of 617.46 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID44536888
Molecular FormulaC30H28Cl2F6N2O
Molecular Weight617.46 g/mol
Exact Mass616.15
IUPAC NameN-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NC(CCCN1CCC(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H28Cl2F6N2O/c31-25-9-8-21(17-26(25)32)27(7-4-12-40-13-10-20(11-14-40)19-5-2-1-3-6-19)39-28(41)22-15-23(29(33,34)35)18-24(16-22)30(36,37)38/h1-3,5-6,8-9,15-18,20,27H,4,7,10-14H2,(H,39,41)
InChIKeyYIWWKZYVHYEHKQ-UHFFFAOYSA-N
XLogP9.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.46
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-hydroxypiperidin-1-yl)butanamide
CID 23567643
1-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]urea
CID 110173334
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide
CID 142892638
N-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide
CID 22177260
N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87629136
N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
CID 19592202
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 152909076
N,N-diphenyl-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butanamide
CID 159064661
N-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 19029117
bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride
CID 131721073
[(3R)-3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 15406580

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide (CID 44536888) is N-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NC(CCCN1CCC(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is YIWWKZYVHYEHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F6N2O/c31-25-9-8-21(17-26(25)32)27(7-4-12-40-13-10-20(11-14-40)19-5-2-1-3-6-19)39-28(41)22-15-23(29(33,34)35)18-24(16-22)30(36,37)38/h1-3,5-6,8-9,15-18,20,27H,4,7,10-14H2,(H,39,41).
What are the key properties of N-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide?
N-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 617.46 g/mol, XLogP of 9.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 44536888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).