4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide

C27H29ClFN3O2 — CID 148625515

IUPAC4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide
SMILESCc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccc(Cl)nc4)C3)cc2)cnc1F
InChIInChI=1S/C27H29ClFN3O2/c1-17-11-20(14-31-26(17)29)16-32(2)27(34)21-6-3-18(4-7-21)12-19-5-8-22(13-19)25(33)23-9-10-24(28)30-15-23/h3-4,6-7,9-11,14-15,19,22,25,33H,5,8,12-13,16H2,1-2H3/t19-,22-,25-/m0/s1
InChIKeyNHCVEZFUPMITDH-JTJYXVOQSA-N
MW482.00 g/mol
LogP5.54
Rot. Bonds7

About 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide

4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide (PubChem CID 148625515) has the molecular formula C27H29ClFN3O2 and a molecular weight of 482.00 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide
PubChem CID148625515
Molecular FormulaC27H29ClFN3O2
Molecular Weight482.00 g/mol
Exact Mass481.19
IUPAC Name4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide
SMILESCc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccc(Cl)nc4)C3)cc2)cnc1F
InChIInChI=1S/C27H29ClFN3O2/c1-17-11-20(14-31-26(17)29)16-32(2)27(34)21-6-3-18(4-7-21)12-19-5-8-22(13-19)25(33)23-9-10-24(28)30-15-23/h3-4,6-7,9-11,14-15,19,22,25,33H,5,8,12-13,16H2,1-2H3/t19-,22-,25-/m0/s1
InChIKeyNHCVEZFUPMITDH-JTJYXVOQSA-N
XLogP5.54
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.00
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide?
The IUPAC name of 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide (CID 148625515) is 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide is Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccc(Cl)nc4)C3)cc2)cnc1F.
What is the InChIKey of 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide?
The InChIKey is NHCVEZFUPMITDH-JTJYXVOQSA-N. The full InChI is InChI=1S/C27H29ClFN3O2/c1-17-11-20(14-31-26(17)29)16-32(2)27(34)21-6-3-18(4-7-21)12-19-5-8-22(13-19)25(33)23-9-10-24(28)30-15-23/h3-4,6-7,9-11,14-15,19,22,25,33H,5,8,12-13,16H2,1-2H3/t19-,22-,25-/m0/s1.
What are the key properties of 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide?
4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide has a molecular weight of 482.00 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 148625515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).