3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(3,3-difluoropiperidin-4-yl)propan-1-one

C25H28ClF5N4O — CID 155687801

About 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(3,3-difluoropiperidin-4-yl)propan-1-one

3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(3,3-difluoropiperidin-4-yl)propan-1-one (PubChem CID 155687801) has the molecular formula C25H28ClF5N4O and a molecular weight of 530.97 g/mol. Its IUPAC name is 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(3,3-difluoropiperidin-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(3,3-difluoropiperidin-4-yl)propan-1-one
• PubChem CID: 155687801
• Molecular Formula: C25H28ClF5N4O
• Molecular Weight: 530.97 g/mol
• Exact Mass: 530.19
• IUPAC Name: 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(3,3-difluoropiperidin-4-yl)propan-1-one
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C1CCNCC1(F)F)CC2)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C25H28ClF5N4O/c1-13(15-3-2-4-16(21(15)27)22(28)29)33-23-17-11-14(5-7-19(17)34-24(26)35-23)6-8-20(36)18-9-10-32-12-25(18,30)31/h2-4,13-14,18,22,32H,5-12H2,1H3,(H,33,34,35)/t13-,14?,18?/m1/s1
• InChIKey: GPEFOLGCEALJQC-WRSVWVKZSA-N
• XLogP: 6.08
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.97
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(3,3-difluoropiperidin-4-yl)propan-1-one?

The IUPAC name of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(3,3-difluoropiperidin-4-yl)propan-1-one (CID 155687801) is 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(3,3-difluoropiperidin-4-yl)propan-1-one.

What is the SMILES notation for 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(3,3-difluoropiperidin-4-yl)propan-1-one?

The canonical SMILES for 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(3,3-difluoropiperidin-4-yl)propan-1-one is C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C1CCNCC1(F)F)CC2)c1cccc(C(F)F)c1F.

What is the InChIKey of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(3,3-difluoropiperidin-4-yl)propan-1-one?

The InChIKey is GPEFOLGCEALJQC-WRSVWVKZSA-N. The full InChI is InChI=1S/C25H28ClF5N4O/c1-13(15-3-2-4-16(21(15)27)22(28)29)33-23-17-11-14(5-7-19(17)34-24(26)35-23)6-8-20(36)18-9-10-32-12-25(18,30)31/h2-4,13-14,18,22,32H,5-12H2,1H3,(H,33,34,35)/t13-,14?,18?/m1/s1.

What are the key properties of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(3,3-difluoropiperidin-4-yl)propan-1-one?

3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(3,3-difluoropiperidin-4-yl)propan-1-one has a molecular weight of 530.97 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,6,7,8-tetrahydroquinazolin-6-yl]-1-(3,3-difluoropiperidin-4-yl)propan-1-one is sourced from PubChem (CID 155687801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).