N-(piperidin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxamide

C27H29F6N7O — CID 11548759

IUPACN-(piperidin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxamide
SMILESO=C(NCC1CCCCN1)c1[nH]c(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H29F6N7O/c28-26(29,30)18-8-6-17(7-9-18)21-22(24(41)36-16-19-4-1-2-10-34-19)38-25(37-21)40-14-12-39(13-15-40)23-20(27(31,32)33)5-3-11-35-23/h3,5-9,11,19,34H,1-2,4,10,12-16H2,(H,36,41)(H,37,38)
InChIKeyPMASSUQNNSJZIK-UHFFFAOYSA-N
MW581.57 g/mol
LogP4.71
Rot. Bonds6

About N-(piperidin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxamide

N-(piperidin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxamide (PubChem CID 11548759) has the molecular formula C27H29F6N7O and a molecular weight of 581.57 g/mol. Its IUPAC name is N-(piperidin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-(piperidin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxamide
PubChem CID11548759
Molecular FormulaC27H29F6N7O
Molecular Weight581.57 g/mol
Exact Mass581.23
IUPAC NameN-(piperidin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxamide
SMILESO=C(NCC1CCCCN1)c1[nH]c(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H29F6N7O/c28-26(29,30)18-8-6-17(7-9-18)21-22(24(41)36-16-19-4-1-2-10-34-19)38-25(37-21)40-14-12-39(13-15-40)23-20(27(31,32)33)5-3-11-35-23/h3,5-9,11,19,34H,1-2,4,10,12-16H2,(H,36,41)(H,37,38)
InChIKeyPMASSUQNNSJZIK-UHFFFAOYSA-N
XLogP4.71
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.57
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(piperidin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-(piperidin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxamide (CID 11548759) is N-(piperidin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-(piperidin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-(piperidin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxamide is O=C(NCC1CCCCN1)c1[nH]c(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(piperidin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxamide?
The InChIKey is PMASSUQNNSJZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N7O/c28-26(29,30)18-8-6-17(7-9-18)21-22(24(41)36-16-19-4-1-2-10-34-19)38-25(37-21)40-14-12-39(13-15-40)23-20(27(31,32)33)5-3-11-35-23/h3,5-9,11,19,34H,1-2,4,10,12-16H2,(H,36,41)(H,37,38).
What are the key properties of N-(piperidin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxamide?
N-(piperidin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxamide has a molecular weight of 581.57 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(piperidin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 11548759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).