[(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

C27H33F3N6O4 — CID 10166544

IUPAC[(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1cc(-c2ccc(C(F)(F)F)cc2)cn1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C27H33F3N6O4/c1-5-6-7-20(23(37)24(38)34-22-12-13-31-35-22)33-25(39)40-21(26(2,3)4)16-36-15-18(14-32-36)17-8-10-19(11-9-17)27(28,29)30/h8-15,20-21H,5-7,16H2,1-4H3,(H,33,39)(H2,31,34,35,38)/t20-,21+/m0/s1
InChIKeyKXZLSPLTNDGSNP-LEWJYISDSA-N
MW562.59 g/mol
LogP5.20
Rot. Bonds11

About [(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

[(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (PubChem CID 10166544) has the molecular formula C27H33F3N6O4 and a molecular weight of 562.59 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
PubChem CID10166544
Molecular FormulaC27H33F3N6O4
Molecular Weight562.59 g/mol
Exact Mass562.25
IUPAC Name[(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1cc(-c2ccc(C(F)(F)F)cc2)cn1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C27H33F3N6O4/c1-5-6-7-20(23(37)24(38)34-22-12-13-31-35-22)33-25(39)40-21(26(2,3)4)16-36-15-18(14-32-36)17-8-10-19(11-9-17)27(28,29)30/h8-15,20-21H,5-7,16H2,1-4H3,(H,33,39)(H2,31,34,35,38)/t20-,21+/m0/s1
InChIKeyKXZLSPLTNDGSNP-LEWJYISDSA-N
XLogP5.20
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The IUPAC name of [(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (CID 10166544) is [(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.
What is the SMILES notation for [(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The canonical SMILES for [(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](Cn1cc(-c2ccc(C(F)(F)F)cc2)cn1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1.
What is the InChIKey of [(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The InChIKey is KXZLSPLTNDGSNP-LEWJYISDSA-N. The full InChI is InChI=1S/C27H33F3N6O4/c1-5-6-7-20(23(37)24(38)34-22-12-13-31-35-22)33-25(39)40-21(26(2,3)4)16-36-15-18(14-32-36)17-8-10-19(11-9-17)27(28,29)30/h8-15,20-21H,5-7,16H2,1-4H3,(H,33,39)(H2,31,34,35,38)/t20-,21+/m0/s1.
What are the key properties of [(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
[(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate has a molecular weight of 562.59 g/mol, XLogP of 5.20, 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-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 10166544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).