N-[bis(4-fluorophenyl)methyl]-2-[1-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide

C31H29F5N4O — CID 11505089

IUPACN-[bis(4-fluorophenyl)methyl]-2-[1-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESO=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H29F5N4O/c32-26-6-1-23(2-7-26)30(24-3-8-27(33)9-4-24)38-29(41)17-21-11-14-39(15-12-21)19-22-13-16-40(20-22)28-10-5-25(18-37-28)31(34,35)36/h1-10,13,16,18,20-21,30H,11-12,14-15,17,19H2,(H,38,41)
InChIKeyRWHIDQWJRLHVCH-UHFFFAOYSA-N
MW568.59 g/mol
LogP6.68
Rot. Bonds8

About N-[bis(4-fluorophenyl)methyl]-2-[1-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide

N-[bis(4-fluorophenyl)methyl]-2-[1-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 11505089) has the molecular formula C31H29F5N4O and a molecular weight of 568.59 g/mol. Its IUPAC name is N-[bis(4-fluorophenyl)methyl]-2-[1-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[bis(4-fluorophenyl)methyl]-2-[1-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
PubChem CID11505089
Molecular FormulaC31H29F5N4O
Molecular Weight568.59 g/mol
Exact Mass568.23
IUPAC NameN-[bis(4-fluorophenyl)methyl]-2-[1-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESO=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H29F5N4O/c32-26-6-1-23(2-7-26)30(24-3-8-27(33)9-4-24)38-29(41)17-21-11-14-39(15-12-21)19-22-13-16-40(20-22)28-10-5-25(18-37-28)31(34,35)36/h1-10,13,16,18,20-21,30H,11-12,14-15,17,19H2,(H,38,41)
InChIKeyRWHIDQWJRLHVCH-UHFFFAOYSA-N
XLogP6.68
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[bis(4-fluorophenyl)methyl]-2-[1-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[bis(4-fluorophenyl)methyl]-2-[1-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (CID 11505089) is N-[bis(4-fluorophenyl)methyl]-2-[1-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[bis(4-fluorophenyl)methyl]-2-[1-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[bis(4-fluorophenyl)methyl]-2-[1-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[bis(4-fluorophenyl)methyl]-2-[1-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is RWHIDQWJRLHVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F5N4O/c32-26-6-1-23(2-7-26)30(24-3-8-27(33)9-4-24)38-29(41)17-21-11-14-39(15-12-21)19-22-13-16-40(20-22)28-10-5-25(18-37-28)31(34,35)36/h1-10,13,16,18,20-21,30H,11-12,14-15,17,19H2,(H,38,41).
What are the key properties of N-[bis(4-fluorophenyl)methyl]-2-[1-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
N-[bis(4-fluorophenyl)methyl]-2-[1-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 568.59 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-fluorophenyl)methyl]-2-[1-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 11505089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).