N-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C25H28F3N5O3 — CID 53482032

IUPACN-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCC(n2nnc3ccccc32)CC1)C1CC1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O.C2HF3O2/c29-23(20-16-19(20)17-6-2-1-3-7-17)24-12-15-27-13-10-18(11-14-27)28-22-9-5-4-8-21(22)25-26-28;3-2(4,5)1(6)7/h1-9,18-20H,10-16H2,(H,24,29);(H,6,7)
InChIKeySWNQEXYTDPCZHV-UHFFFAOYSA-N
MW503.53 g/mol
LogP3.62
Rot. Bonds6

About N-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53482032) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is N-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53482032
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC NameN-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCC(n2nnc3ccccc32)CC1)C1CC1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O.C2HF3O2/c29-23(20-16-19(20)17-6-2-1-3-7-17)24-12-15-27-13-10-18(11-14-27)28-22-9-5-4-8-21(22)25-26-28;3-2(4,5)1(6)7/h1-9,18-20H,10-16H2,(H,24,29);(H,6,7)
InChIKeySWNQEXYTDPCZHV-UHFFFAOYSA-N
XLogP3.62
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
CID 53482033
trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
CID 53469953
N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 53482018
trans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 53470096
trans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
CID 53482017
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 1469612
trans-(1S,2S)-2-phenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)cyclopropane-1-carboxamide
CID 53470097
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-N-(2-chlorophenyl)acetamide
CID 1469617
1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one
CID 139662958
(2R)-2-[(3S,4S)-3-[[4-(benzotriazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20664159
cis-(1S,2R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 51698983
cis-(1R,2S)-N-[2-(4-chloropyrazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 51698986

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 53482032) is N-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCC(n2nnc3ccccc32)CC1)C1CC1c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SWNQEXYTDPCZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O.C2HF3O2/c29-23(20-16-19(20)17-6-2-1-3-7-17)24-12-15-27-13-10-18(11-14-27)28-22-9-5-4-8-21(22)25-26-28;3-2(4,5)1(6)7/h1-9,18-20H,10-16H2,(H,24,29);(H,6,7).
What are the key properties of N-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 503.53 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(benzotriazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53482032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).