2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide

C28H28ClF6N3O3 — CID 87304511

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 87304511) has the molecular formula C28H28ClF6N3O3 and a molecular weight of 603.99 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 87304511
• Molecular Formula: C28H28ClF6N3O3
• Molecular Weight: 603.99 g/mol
• Exact Mass: 603.17
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: C[C@H](O)[C@@H](CO)Nc1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C28H28ClF6N3O3/c1-15(40)22(14-39)37-24-12-20(19-7-5-6-8-21(19)29)23(13-36-24)38(4)25(41)26(2,3)16-9-17(27(30,31)32)11-18(10-16)28(33,34)35/h5-13,15,22,39-40H,14H2,1-4H3,(H,36,37)/t15-,22+/m0/s1
• InChIKey: FEFTXAMKVOVPQS-OYHNWAKOSA-N
• XLogP: 6.53
• TPSA: 85.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.99
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide (CID 87304511) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide is C[C@H](O)[C@@H](CO)Nc1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is FEFTXAMKVOVPQS-OYHNWAKOSA-N. The full InChI is InChI=1S/C28H28ClF6N3O3/c1-15(40)22(14-39)37-24-12-20(19-7-5-6-8-21(19)29)23(13-36-24)38(4)25(41)26(2,3)16-9-17(27(30,31)32)11-18(10-16)28(33,34)35/h5-13,15,22,39-40H,14H2,1-4H3,(H,36,37)/t15-,22+/m0/s1.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 603.99 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 87304511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).