N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide

C21H21F4N5O2 — CID 124998973

IUPACN-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCN(C[C@@]1(O)CCCN(c2ccc(F)cn2)C1)C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C21H21F4N5O2/c1-29(11-20(32)7-2-8-30(12-20)17-6-4-14(22)10-26-17)18(31)13-3-5-15-16(9-13)28-19(27-15)21(23,24)25/h3-6,9-10,32H,2,7-8,11-12H2,1H3,(H,27,28)/t20-/m0/s1
InChIKeyRLOBPRBUGZDEMA-FQEVSTJZSA-N
MW451.42 g/mol
LogP3.22
Rot. Bonds4

About N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide

N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 124998973) has the molecular formula C21H21F4N5O2 and a molecular weight of 451.42 g/mol. Its IUPAC name is N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
PubChem CID124998973
Molecular FormulaC21H21F4N5O2
Molecular Weight451.42 g/mol
Exact Mass451.16
IUPAC NameN-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCN(C[C@@]1(O)CCCN(c2ccc(F)cn2)C1)C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C21H21F4N5O2/c1-29(11-20(32)7-2-8-30(12-20)17-6-4-14(22)10-26-17)18(31)13-3-5-15-16(9-13)28-19(27-15)21(23,24)25/h3-6,9-10,32H,2,7-8,11-12H2,1H3,(H,27,28)/t20-/m0/s1
InChIKeyRLOBPRBUGZDEMA-FQEVSTJZSA-N
XLogP3.22
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N,6-dimethylpyridine-3-carboxamide
CID 110124139
N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 124972905
N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-1,2-oxazole-3-carboxamide
CID 124944187
N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methylpyrimidine-4-carboxamide
CID 124940619
3-(2-ethylbenzimidazol-1-yl)-N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methylpropanamide
CID 124950829
N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide
CID 155989837
3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide
CID 155989841
N-[[(3R)-3-hydroxy-1-pyridin-2-ylpiperidin-3-yl]methyl]-N-methylthiophene-3-carboxamide
CID 124996231
N-[(3-hydroxy-1-pyridin-2-ylpiperidin-3-yl)methyl]-2-methyl-3H-benzimidazole-5-carboxamide
CID 155987447
1-ethyl-N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]pyrazole-4-carboxamide
CID 124999832
3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide
CID 155989889
3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide
CID 125014770

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide (CID 124998973) is N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide is CN(C[C@@]1(O)CCCN(c2ccc(F)cn2)C1)C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is RLOBPRBUGZDEMA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21F4N5O2/c1-29(11-20(32)7-2-8-30(12-20)17-6-4-14(22)10-26-17)18(31)13-3-5-15-16(9-13)28-19(27-15)21(23,24)25/h3-6,9-10,32H,2,7-8,11-12H2,1H3,(H,27,28)/t20-/m0/s1.
What are the key properties of N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 451.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 124998973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).