4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile

C26H29ClF3N5O — CID 162762066

About 4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile

4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile (PubChem CID 162762066) has the molecular formula C26H29ClF3N5O and a molecular weight of 520.00 g/mol. Its IUPAC name is 4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile
• PubChem CID: 162762066
• Molecular Formula: C26H29ClF3N5O
• Molecular Weight: 520.00 g/mol
• Exact Mass: 519.20
• IUPAC Name: 4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C1(C#N)CCN(C)CC1)C2)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H29ClF3N5O/c1-16(18-4-3-5-19(14-18)26(28,29)30)32-23-20-12-17(13-21(20)33-24(27)34-23)6-7-22(36)25(15-31)8-10-35(2)11-9-25/h3-5,14,16-17H,6-13H2,1-2H3,(H,32,33,34)/t16-,17?/m1/s1
• InChIKey: LRNLMHFKSMBVPD-TZHYSIJRSA-N
• XLogP: 5.62
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.00
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile?

The IUPAC name of 4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile (CID 162762066) is 4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile.

What is the SMILES notation for 4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile?

The canonical SMILES for 4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile is C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C1(C#N)CCN(C)CC1)C2)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile?

The InChIKey is LRNLMHFKSMBVPD-TZHYSIJRSA-N. The full InChI is InChI=1S/C26H29ClF3N5O/c1-16(18-4-3-5-19(14-18)26(28,29)30)32-23-20-12-17(13-21(20)33-24(27)34-23)6-7-22(36)25(15-31)8-10-35(2)11-9-25/h3-5,14,16-17H,6-13H2,1-2H3,(H,32,33,34)/t16-,17?/m1/s1.

What are the key properties of 4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile?

4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile has a molecular weight of 520.00 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 162762066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).