(3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide

C26H30FN5O — CID 95085491

IUPAC(3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
SMILESCN(CCCNC(=O)[C@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1)c1ccccc1
InChIInChI=1S/C26H30FN5O/c1-31(24-8-3-2-4-9-24)15-6-14-28-25(33)21-7-5-16-32(19-21)26-29-17-22(18-30-26)20-10-12-23(27)13-11-20/h2-4,8-13,17-18,21H,5-7,14-16,19H2,1H3,(H,28,33)/t21-/m0/s1
InChIKeyJWKGCRRDBGQTPA-NRFANRHFSA-N
MW447.56 g/mol
LogP4.14
Rot. Bonds8

About (3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide

(3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide (PubChem CID 95085491) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is (3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
PubChem CID95085491
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC Name(3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
SMILESCN(CCCNC(=O)[C@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1)c1ccccc1
InChIInChI=1S/C26H30FN5O/c1-31(24-8-3-2-4-9-24)15-6-14-28-25(33)21-7-5-16-32(19-21)26-29-17-22(18-30-26)20-10-12-23(27)13-11-20/h2-4,8-13,17-18,21H,5-7,14-16,19H2,1H3,(H,28,33)/t21-/m0/s1
InChIKeyJWKGCRRDBGQTPA-NRFANRHFSA-N
XLogP4.14
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 95085490
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 53106974
(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide
CID 93070695
(3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 93070704
(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 95069950
(3S)-N-hexyl-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085825
(3R)-N-hexyl-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085824
N-[3-(dipropylamino)propyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107035
(3R)-N-[3-(dipropylamino)propyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085750
(3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085829
N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071435
N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107070

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide (CID 95085491) is (3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide is CN(CCCNC(=O)[C@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1)c1ccccc1.
What is the InChIKey of (3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide?
The InChIKey is JWKGCRRDBGQTPA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30FN5O/c1-31(24-8-3-2-4-9-24)15-6-14-28-25(33)21-7-5-16-32(19-21)26-29-17-22(18-30-26)20-10-12-23(27)13-11-20/h2-4,8-13,17-18,21H,5-7,14-16,19H2,1H3,(H,28,33)/t21-/m0/s1.
What are the key properties of (3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide?
(3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 95085491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).