[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate

C29H42F3N5O5 — CID 71164605

IUPAC[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)[C@H](O)CNC(=O)N1CCOCC1
InChIInChI=1S/C29H42F3N5O5/c1-5-6-7-23(24(38)18-33-26(39)36-14-16-41-17-15-36)34-27(40)42-25(28(2,3)4)19-37-13-12-22(35-37)20-8-10-21(11-9-20)29(30,31)32/h8-13,23-25,38H,5-7,14-19H2,1-4H3,(H,33,39)(H,34,40)/t23-,24+,25+/m0/s1
InChIKeyVTCYECGGIKNLDN-ISJGIBHGSA-N
MW597.68 g/mol
LogP4.67
Rot. Bonds11

About [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate

[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate (PubChem CID 71164605) has the molecular formula C29H42F3N5O5 and a molecular weight of 597.68 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate
PubChem CID71164605
Molecular FormulaC29H42F3N5O5
Molecular Weight597.68 g/mol
Exact Mass597.31
IUPAC Name[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)[C@H](O)CNC(=O)N1CCOCC1
InChIInChI=1S/C29H42F3N5O5/c1-5-6-7-23(24(38)18-33-26(39)36-14-16-41-17-15-36)34-27(40)42-25(28(2,3)4)19-37-13-12-22(35-37)20-8-10-21(11-9-20)29(30,31)32/h8-13,23-25,38H,5-7,14-19H2,1-4H3,(H,33,39)(H,34,40)/t23-,24+,25+/m0/s1
InChIKeyVTCYECGGIKNLDN-ISJGIBHGSA-N
XLogP4.67
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.68
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate?
The IUPAC name of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate (CID 71164605) is [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate.
What is the SMILES notation for [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate?
The canonical SMILES for [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)[C@H](O)CNC(=O)N1CCOCC1.
What is the InChIKey of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate?
The InChIKey is VTCYECGGIKNLDN-ISJGIBHGSA-N. The full InChI is InChI=1S/C29H42F3N5O5/c1-5-6-7-23(24(38)18-33-26(39)36-14-16-41-17-15-36)34-27(40)42-25(28(2,3)4)19-37-13-12-22(35-37)20-8-10-21(11-9-20)29(30,31)32/h8-13,23-25,38H,5-7,14-19H2,1-4H3,(H,33,39)(H,34,40)/t23-,24+,25+/m0/s1.
What are the key properties of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate?
[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate has a molecular weight of 597.68 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(morpholine-4-carbonylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 71164605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).