N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide

C26H22F3N5O3 — CID 134278631

IUPACN-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESO=C(N[C@@H]1CCN(C(=O)c2ccc3n[nH]nc3c2)C[C@@H]1c1ccccc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C26H22F3N5O3/c27-26(28,29)37-23-9-5-4-8-18(23)24(35)30-20-12-13-34(15-19(20)16-6-2-1-3-7-16)25(36)17-10-11-21-22(14-17)32-33-31-21/h1-11,14,19-20H,12-13,15H2,(H,30,35)(H,31,32,33)/t19-,20-/m1/s1
InChIKeyPDRWRXYGMWONDY-WOJBJXKFSA-N
MW509.49 g/mol
LogP4.28
Rot. Bonds5

About N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide

N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 134278631) has the molecular formula C26H22F3N5O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
PubChem CID134278631
Molecular FormulaC26H22F3N5O3
Molecular Weight509.49 g/mol
Exact Mass509.17
IUPAC NameN-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESO=C(N[C@@H]1CCN(C(=O)c2ccc3n[nH]nc3c2)C[C@@H]1c1ccccc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C26H22F3N5O3/c27-26(28,29)37-23-9-5-4-8-18(23)24(35)30-20-12-13-34(15-19(20)16-6-2-1-3-7-16)25(36)17-10-11-21-22(14-17)32-33-31-21/h1-11,14,19-20H,12-13,15H2,(H,30,35)(H,31,32,33)/t19-,20-/m1/s1
InChIKeyPDRWRXYGMWONDY-WOJBJXKFSA-N
XLogP4.28
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-Methoxy-N-[[1-(2-propen-1-yl)-2-pyrrolidinyl]methyl]-1H-benzotriazole-5-carboxamide
CID 43008
Vergentan
CID 6410734
1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884680
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 4802476
N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide
CID 16746138
1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 72714468
US10669268, Example 15.73
CID 73506275
3-(2,1,3-benzothiadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970798
3-(2,1,3-benzothiadiazol-5-yl)-N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970823
US10669268, Example 15.26
CID 118270009
US10669268, Example 19.09
CID 118270460
US10669268, Example 19.12
CID 118270615

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide (CID 134278631) is N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide is O=C(N[C@@H]1CCN(C(=O)c2ccc3n[nH]nc3c2)C[C@@H]1c1ccccc1)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The InChIKey is PDRWRXYGMWONDY-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c27-26(28,29)37-23-9-5-4-8-18(23)24(35)30-20-12-13-34(15-19(20)16-6-2-1-3-7-16)25(36)17-10-11-21-22(14-17)32-33-31-21/h1-11,14,19-20H,12-13,15H2,(H,30,35)(H,31,32,33)/t19-,20-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 509.49 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 134278631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).