(3R)-3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyrrol-1-ylbutanamide

C26H29ClFN3O — CID 97263847

IUPAC(3R)-3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyrrol-1-ylbutanamide
SMILESO=C(C[C@@H](Cn1cccc1)c1ccc(Cl)cc1)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H29ClFN3O/c27-23-7-5-21(6-8-23)22(19-30-13-1-2-14-30)17-26(32)29-25-11-15-31(16-12-25)18-20-3-9-24(28)10-4-20/h1-10,13-14,22,25H,11-12,15-19H2,(H,29,32)/t22-/m0/s1
InChIKeyKYVUZSJSHFBFAJ-QFIPXVFZSA-N
MW453.99 g/mol
LogP5.24
Rot. Bonds8

About (3R)-3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyrrol-1-ylbutanamide

(3R)-3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyrrol-1-ylbutanamide (PubChem CID 97263847) has the molecular formula C26H29ClFN3O and a molecular weight of 453.99 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyrrol-1-ylbutanamide.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyrrol-1-ylbutanamide
PubChem CID97263847
Molecular FormulaC26H29ClFN3O
Molecular Weight453.99 g/mol
Exact Mass453.20
IUPAC Name(3R)-3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyrrol-1-ylbutanamide
SMILESO=C(C[C@@H](Cn1cccc1)c1ccc(Cl)cc1)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H29ClFN3O/c27-23-7-5-21(6-8-23)22(19-30-13-1-2-14-30)17-26(32)29-25-11-15-31(16-12-25)18-20-3-9-24(28)10-4-20/h1-10,13-14,22,25H,11-12,15-19H2,(H,29,32)/t22-/m0/s1
InChIKeyKYVUZSJSHFBFAJ-QFIPXVFZSA-N
XLogP5.24
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.99
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide
CID 71709557
3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-(tetrazol-1-yl)butanamide
CID 71707100
N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanamide
CID 71709425
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenoxy)acetamide
CID 8590108
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4-hydroxyphenyl)acetamide
CID 78822391
N-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 108559477
2,2,2-trifluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 126711751
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(2-methoxyphenyl)acetamide
CID 18121021
N-(1-benzylpiperidin-4-yl)-2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 8639280
(2R)-2-amino-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 119835947
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 55847982
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 8590045

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyrrol-1-ylbutanamide?
The IUPAC name of (3R)-3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyrrol-1-ylbutanamide (CID 97263847) is (3R)-3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyrrol-1-ylbutanamide.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyrrol-1-ylbutanamide?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyrrol-1-ylbutanamide is O=C(C[C@@H](Cn1cccc1)c1ccc(Cl)cc1)NC1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyrrol-1-ylbutanamide?
The InChIKey is KYVUZSJSHFBFAJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29ClFN3O/c27-23-7-5-21(6-8-23)22(19-30-13-1-2-14-30)17-26(32)29-25-11-15-31(16-12-25)18-20-3-9-24(28)10-4-20/h1-10,13-14,22,25H,11-12,15-19H2,(H,29,32)/t22-/m0/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyrrol-1-ylbutanamide?
(3R)-3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyrrol-1-ylbutanamide has a molecular weight of 453.99 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyrrol-1-ylbutanamide is sourced from PubChem (CID 97263847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).