N-[(2S)-1-[[2-(azetidin-1-yl)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C31H37ClF3N5O4 — CID 16722705

IUPACN-[(2S)-1-[[2-(azetidin-1-yl)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC[C@@H](Oc1ccc(C(=O)N[C@H](CNC(=O)CN2CCC2)Cc2ccc(-c3cn(C)c(C(C)(C)O)n3)cc2)cc1Cl)C(F)(F)F
InChIInChI=1S/C31H37ClF3N5O4/c1-19(31(33,34)35)44-26-11-10-22(15-24(26)32)28(42)37-23(16-36-27(41)18-40-12-5-13-40)14-20-6-8-21(9-7-20)25-17-39(4)29(38-25)30(2,3)43/h6-11,15,17,19,23,43H,5,12-14,16,18H2,1-4H3,(H,36,41)(H,37,42)/t19-,23+/m1/s1
InChIKeyCCTRNUCMDSIZDW-XXBNENTESA-N
MW636.12 g/mol
LogP4.46
Rot. Bonds12

About N-[(2S)-1-[[2-(azetidin-1-yl)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-[(2S)-1-[[2-(azetidin-1-yl)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 16722705) has the molecular formula C31H37ClF3N5O4 and a molecular weight of 636.12 g/mol. Its IUPAC name is N-[(2S)-1-[[2-(azetidin-1-yl)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[2-(azetidin-1-yl)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID16722705
Molecular FormulaC31H37ClF3N5O4
Molecular Weight636.12 g/mol
Exact Mass635.25
IUPAC NameN-[(2S)-1-[[2-(azetidin-1-yl)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC[C@@H](Oc1ccc(C(=O)N[C@H](CNC(=O)CN2CCC2)Cc2ccc(-c3cn(C)c(C(C)(C)O)n3)cc2)cc1Cl)C(F)(F)F
InChIInChI=1S/C31H37ClF3N5O4/c1-19(31(33,34)35)44-26-11-10-22(15-24(26)32)28(42)37-23(16-36-27(41)18-40-12-5-13-40)14-20-6-8-21(9-7-20)25-17-39(4)29(38-25)30(2,3)43/h6-11,15,17,19,23,43H,5,12-14,16,18H2,1-4H3,(H,36,41)(H,37,42)/t19-,23+/m1/s1
InChIKeyCCTRNUCMDSIZDW-XXBNENTESA-N
XLogP4.46
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.12
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[2-(azetidin-1-yl)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of N-[(2S)-1-[[2-(azetidin-1-yl)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 16722705) is N-[(2S)-1-[[2-(azetidin-1-yl)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for N-[(2S)-1-[[2-(azetidin-1-yl)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for N-[(2S)-1-[[2-(azetidin-1-yl)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C[C@@H](Oc1ccc(C(=O)N[C@H](CNC(=O)CN2CCC2)Cc2ccc(-c3cn(C)c(C(C)(C)O)n3)cc2)cc1Cl)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-[[2-(azetidin-1-yl)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is CCTRNUCMDSIZDW-XXBNENTESA-N. The full InChI is InChI=1S/C31H37ClF3N5O4/c1-19(31(33,34)35)44-26-11-10-22(15-24(26)32)28(42)37-23(16-36-27(41)18-40-12-5-13-40)14-20-6-8-21(9-7-20)25-17-39(4)29(38-25)30(2,3)43/h6-11,15,17,19,23,43H,5,12-14,16,18H2,1-4H3,(H,36,41)(H,37,42)/t19-,23+/m1/s1.
What are the key properties of N-[(2S)-1-[[2-(azetidin-1-yl)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
N-[(2S)-1-[[2-(azetidin-1-yl)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 636.12 g/mol, XLogP of 4.46, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[2-(azetidin-1-yl)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 16722705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).