amino 2-[(2R,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-5-methylpiperidin-1-yl]acetate

C27H35ClF5N5O4 — CID 153295895

About amino 2-[(2R,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-5-methylpiperidin-1-yl]acetate

amino 2-[(2R,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-5-methylpiperidin-1-yl]acetate (PubChem CID 153295895) has the molecular formula C27H35ClF5N5O4 and a molecular weight of 624.05 g/mol. Its IUPAC name is amino 2-[(2R,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-5-methylpiperidin-1-yl]acetate.

Molecular Properties

• Compound Name: amino 2-[(2R,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-5-methylpiperidin-1-yl]acetate
• PubChem CID: 153295895
• Molecular Formula: C27H35ClF5N5O4
• Molecular Weight: 624.05 g/mol
• Exact Mass: 623.23
• IUPAC Name: amino 2-[(2R,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-5-methylpiperidin-1-yl]acetate
• SMILES: CCn1nc(C(=O)NC[C@H]2CC[C@H](C)CN2CC(=O)ON)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
• InChI: InChI=1S/C27H35ClF5N5O4/c1-5-38-23(18-9-7-16(10-19(18)41-25(29)30)11-26(3,4)27(31,32)33)21(28)22(36-38)24(40)35-12-17-8-6-15(2)13-37(17)14-20(39)42-34/h7,9-10,15,17,25H,5-6,8,11-14,34H2,1-4H3,(H,35,40)/t15-,17+/m0/s1
• InChIKey: FLDOFAAZBVZHON-DOTOQJQBSA-N
• XLogP: 5.20
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.05
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino 2-[(2R,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-5-methylpiperidin-1-yl]acetate?

The IUPAC name of amino 2-[(2R,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-5-methylpiperidin-1-yl]acetate (CID 153295895) is amino 2-[(2R,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-5-methylpiperidin-1-yl]acetate.

What is the SMILES notation for amino 2-[(2R,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-5-methylpiperidin-1-yl]acetate?

The canonical SMILES for amino 2-[(2R,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-5-methylpiperidin-1-yl]acetate is CCn1nc(C(=O)NC[C@H]2CC[C@H](C)CN2CC(=O)ON)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F.

What is the InChIKey of amino 2-[(2R,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-5-methylpiperidin-1-yl]acetate?

The InChIKey is FLDOFAAZBVZHON-DOTOQJQBSA-N. The full InChI is InChI=1S/C27H35ClF5N5O4/c1-5-38-23(18-9-7-16(10-19(18)41-25(29)30)11-26(3,4)27(31,32)33)21(28)22(36-38)24(40)35-12-17-8-6-15(2)13-37(17)14-20(39)42-34/h7,9-10,15,17,25H,5-6,8,11-14,34H2,1-4H3,(H,35,40)/t15-,17+/m0/s1.

What are the key properties of amino 2-[(2R,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-5-methylpiperidin-1-yl]acetate?

amino 2-[(2R,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-5-methylpiperidin-1-yl]acetate has a molecular weight of 624.05 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for amino 2-[(2R,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-5-methylpiperidin-1-yl]acetate is sourced from PubChem (CID 153295895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).