4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide

C30H40FN5O3 — CID 53492487

IUPAC4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide
SMILESCc1cc(OCCCC2CCN(c3ccc(F)cn3)CC2)ccc1C(=O)N[C@@H]1CN[C@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C30H40FN5O3/c1-21-17-25(39-16-4-5-22-10-14-35(15-11-22)28-9-6-23(31)19-33-28)7-8-26(21)29(37)34-24-18-27(32-20-24)30(38)36-12-2-3-13-36/h6-9,17,19,22,24,27,32H,2-5,10-16,18,20H2,1H3,(H,34,37)/t24-,27-/m0/s1
InChIKeyLMOFUKGPNJQHPI-IGKIAQTJSA-N
MW537.68 g/mol
LogP3.69
Rot. Bonds9

About 4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide

4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide (PubChem CID 53492487) has the molecular formula C30H40FN5O3 and a molecular weight of 537.68 g/mol. Its IUPAC name is 4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide
PubChem CID53492487
Molecular FormulaC30H40FN5O3
Molecular Weight537.68 g/mol
Exact Mass537.31
IUPAC Name4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide
SMILESCc1cc(OCCCC2CCN(c3ccc(F)cn3)CC2)ccc1C(=O)N[C@@H]1CN[C@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C30H40FN5O3/c1-21-17-25(39-16-4-5-22-10-14-35(15-11-22)28-9-6-23(31)19-33-28)7-8-26(21)29(37)34-24-18-27(32-20-24)30(38)36-12-2-3-13-36/h6-9,17,19,22,24,27,32H,2-5,10-16,18,20H2,1H3,(H,34,37)/t24-,27-/m0/s1
InChIKeyLMOFUKGPNJQHPI-IGKIAQTJSA-N
XLogP3.69
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide
CID 44609017
4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 67319659
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 44610271
4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide
CID 66982939
N-cyclopentyl-4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 58354841
N-cyclopropyl-6-[4-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 44526655
4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(1R,2R)-2-hydroxycyclopentyl]-2-methylbenzamide
CID 58354796
N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 143923746
4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)benzamide
CID 67388748
4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde
CID 143923505
(2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol
CID 89109464
4-(2-cyclobutylethoxy)-2-methylbenzoic acid
CID 106200438

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide (CID 53492487) is 4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide is Cc1cc(OCCCC2CCN(c3ccc(F)cn3)CC2)ccc1C(=O)N[C@@H]1CN[C@H](C(=O)N2CCCC2)C1.
What is the InChIKey of 4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide?
The InChIKey is LMOFUKGPNJQHPI-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H40FN5O3/c1-21-17-25(39-16-4-5-22-10-14-35(15-11-22)28-9-6-23(31)19-33-28)7-8-26(21)29(37)34-24-18-27(32-20-24)30(38)36-12-2-3-13-36/h6-9,17,19,22,24,27,32H,2-5,10-16,18,20H2,1H3,(H,34,37)/t24-,27-/m0/s1.
What are the key properties of 4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide?
4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide has a molecular weight of 537.68 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 53492487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).