N-[2-[[(3S,4R)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H34F3N5O3 — CID 66786968

IUPACN-[2-[[(3S,4R)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCO[C@@H]1CN(C2CCC(n3ccc(C)n3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H34F3N5O3/c1-3-37-23-16-33(20-7-9-21(10-8-20)34-12-11-17(2)32-34)15-22(23)31-24(35)14-30-25(36)18-5-4-6-19(13-18)26(27,28)29/h4-6,11-13,20-23H,3,7-10,14-16H2,1-2H3,(H,30,36)(H,31,35)/t20?,21?,22-,23+/m0/s1
InChIKeyPAIAXUBQGGGETQ-ZSTXGWIISA-N
MW521.58 g/mol
LogP3.33
Rot. Bonds8

About N-[2-[[(3S,4R)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4R)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66786968) has the molecular formula C26H34F3N5O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is N-[2-[[(3S,4R)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S,4R)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID66786968
Molecular FormulaC26H34F3N5O3
Molecular Weight521.58 g/mol
Exact Mass521.26
IUPAC NameN-[2-[[(3S,4R)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCO[C@@H]1CN(C2CCC(n3ccc(C)n3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H34F3N5O3/c1-3-37-23-16-33(20-7-9-21(10-8-20)34-12-11-17(2)32-34)15-22(23)31-24(35)14-30-25(36)18-5-4-6-19(13-18)26(27,28)29/h4-6,11-13,20-23H,3,7-10,14-16H2,1-2H3,(H,30,36)(H,31,35)/t20?,21?,22-,23+/m0/s1
InChIKeyPAIAXUBQGGGETQ-ZSTXGWIISA-N
XLogP3.33
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4R)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S,4R)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66786968) is N-[2-[[(3S,4R)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3S,4R)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S,4R)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCO[C@@H]1CN(C2CCC(n3ccc(C)n3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[(3S,4R)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PAIAXUBQGGGETQ-ZSTXGWIISA-N. The full InChI is InChI=1S/C26H34F3N5O3/c1-3-37-23-16-33(20-7-9-21(10-8-20)34-12-11-17(2)32-34)15-22(23)31-24(35)14-30-25(36)18-5-4-6-19(13-18)26(27,28)29/h4-6,11-13,20-23H,3,7-10,14-16H2,1-2H3,(H,30,36)(H,31,35)/t20?,21?,22-,23+/m0/s1.
What are the key properties of N-[2-[[(3S,4R)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3S,4R)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 521.58 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4R)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66786968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).