N-[(3R,5S)-1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide

C27H34F3N5O4 — CID 25206579

IUPACN-[(3R,5S)-1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H](CO)N(C2CCN(C(=O)c3c(C)nn(-c4cccc(OC(F)(F)F)c4)c3C3CC3)CC2)C1
InChIInChI=1S/C27H34F3N5O4/c1-16-24(25(18-6-7-18)35(32-16)21-4-3-5-23(13-21)39-27(28,29)30)26(38)33-10-8-20(9-11-33)34-14-19(31-17(2)37)12-22(34)15-36/h3-5,13,18-20,22,36H,6-12,14-15H2,1-2H3,(H,31,37)/t19-,22+/m1/s1
InChIKeyXTGIBDVYPWVWFO-KNQAVFIVSA-N
MW549.59 g/mol
LogP3.13
Rot. Bonds7

About N-[(3R,5S)-1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide

N-[(3R,5S)-1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide (PubChem CID 25206579) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is N-[(3R,5S)-1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
PubChem CID25206579
Molecular FormulaC27H34F3N5O4
Molecular Weight549.59 g/mol
Exact Mass549.26
IUPAC NameN-[(3R,5S)-1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H](CO)N(C2CCN(C(=O)c3c(C)nn(-c4cccc(OC(F)(F)F)c4)c3C3CC3)CC2)C1
InChIInChI=1S/C27H34F3N5O4/c1-16-24(25(18-6-7-18)35(32-16)21-4-3-5-23(13-21)39-27(28,29)30)26(38)33-10-8-20(9-11-33)34-14-19(31-17(2)37)12-22(34)15-36/h3-5,13,18-20,22,36H,6-12,14-15H2,1-2H3,(H,31,37)/t19-,22+/m1/s1
InChIKeyXTGIBDVYPWVWFO-KNQAVFIVSA-N
XLogP3.13
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3R,5S)-1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R,5S)-1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide (CID 25206579) is N-[(3R,5S)-1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R,5S)-1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R,5S)-1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1C[C@@H](CO)N(C2CCN(C(=O)c3c(C)nn(-c4cccc(OC(F)(F)F)c4)c3C3CC3)CC2)C1.
What is the InChIKey of N-[(3R,5S)-1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide?
The InChIKey is XTGIBDVYPWVWFO-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-16-24(25(18-6-7-18)35(32-16)21-4-3-5-23(13-21)39-27(28,29)30)26(38)33-10-8-20(9-11-33)34-14-19(31-17(2)37)12-22(34)15-36/h3-5,13,18-20,22,36H,6-12,14-15H2,1-2H3,(H,31,37)/t19-,22+/m1/s1.
What are the key properties of N-[(3R,5S)-1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide?
N-[(3R,5S)-1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide has a molecular weight of 549.59 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 25206579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).