N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]propanamide

C27H26ClF3N4O — CID 45101490

IUPACN-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]propanamide
SMILESC[C@H](NC(=O)C(C)(C)Nc1cc(C(F)(F)F)ccn1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C27H26ClF3N4O/c1-17(34-25(36)26(2,3)35-24-15-21(11-12-33-24)27(29,30)31)23(14-18-7-9-22(28)10-8-18)20-6-4-5-19(13-20)16-32/h4-13,15,17,23H,14H2,1-3H3,(H,33,35)(H,34,36)/t17-,23?/m0/s1
InChIKeyYYHJKDYUEKFPTH-NVHKAFQKSA-N
MW514.98 g/mol
LogP6.35
Rot. Bonds8

About N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]propanamide

N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]propanamide (PubChem CID 45101490) has the molecular formula C27H26ClF3N4O and a molecular weight of 514.98 g/mol. Its IUPAC name is N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]propanamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]propanamide
PubChem CID45101490
Molecular FormulaC27H26ClF3N4O
Molecular Weight514.98 g/mol
Exact Mass514.17
IUPAC NameN-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]propanamide
SMILESC[C@H](NC(=O)C(C)(C)Nc1cc(C(F)(F)F)ccn1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C27H26ClF3N4O/c1-17(34-25(36)26(2,3)35-24-15-21(11-12-33-24)27(29,30)31)23(14-18-7-9-22(28)10-8-18)20-6-4-5-19(13-20)16-32/h4-13,15,17,23H,14H2,1-3H3,(H,33,35)(H,34,36)/t17-,23?/m0/s1
InChIKeyYYHJKDYUEKFPTH-NVHKAFQKSA-N
XLogP6.35
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.98
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]propanamide?
The IUPAC name of N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]propanamide (CID 45101490) is N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]propanamide.
What is the SMILES notation for N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]propanamide?
The canonical SMILES for N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]propanamide is C[C@H](NC(=O)C(C)(C)Nc1cc(C(F)(F)F)ccn1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]propanamide?
The InChIKey is YYHJKDYUEKFPTH-NVHKAFQKSA-N. The full InChI is InChI=1S/C27H26ClF3N4O/c1-17(34-25(36)26(2,3)35-24-15-21(11-12-33-24)27(29,30)31)23(14-18-7-9-22(28)10-8-18)20-6-4-5-19(13-20)16-32/h4-13,15,17,23H,14H2,1-3H3,(H,33,35)(H,34,36)/t17-,23?/m0/s1.
What are the key properties of N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]propanamide?
N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]propanamide has a molecular weight of 514.98 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]propanamide is sourced from PubChem (CID 45101490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).