methyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate

C22H24F3N5O4 — CID 170369293

IUPACmethyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)[C@H]1CN(C(=O)N[C@H](C)c2ccc(C(F)(F)F)nc2)N=C1c1ccc(CO)cc1
InChIInChI=1S/C22H24F3N5O4/c1-13(16-8-9-18(26-10-16)22(23,24)25)27-20(32)30-11-17(29(2)21(33)34-3)19(28-30)15-6-4-14(12-31)5-7-15/h4-10,13,17,31H,11-12H2,1-3H3,(H,27,32)/t13-,17+/m1/s1
InChIKeyZYWFNLXCZNLPIU-DYVFJYSZSA-N
MW479.46 g/mol
LogP3.15
Rot. Bonds5

About methyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate

methyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate (PubChem CID 170369293) has the molecular formula C22H24F3N5O4 and a molecular weight of 479.46 g/mol. Its IUPAC name is methyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate
PubChem CID170369293
Molecular FormulaC22H24F3N5O4
Molecular Weight479.46 g/mol
Exact Mass479.18
IUPAC Namemethyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)[C@H]1CN(C(=O)N[C@H](C)c2ccc(C(F)(F)F)nc2)N=C1c1ccc(CO)cc1
InChIInChI=1S/C22H24F3N5O4/c1-13(16-8-9-18(26-10-16)22(23,24)25)27-20(32)30-11-17(29(2)21(33)34-3)19(28-30)15-6-4-14(12-31)5-7-15/h4-10,13,17,31H,11-12H2,1-3H3,(H,27,32)/t13-,17+/m1/s1
InChIKeyZYWFNLXCZNLPIU-DYVFJYSZSA-N
XLogP3.15
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate (CID 170369293) is methyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate is COC(=O)N(C)[C@H]1CN(C(=O)N[C@H](C)c2ccc(C(F)(F)F)nc2)N=C1c1ccc(CO)cc1.
What is the InChIKey of methyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate?
The InChIKey is ZYWFNLXCZNLPIU-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H24F3N5O4/c1-13(16-8-9-18(26-10-16)22(23,24)25)27-20(32)30-11-17(29(2)21(33)34-3)19(28-30)15-6-4-14(12-31)5-7-15/h4-10,13,17,31H,11-12H2,1-3H3,(H,27,32)/t13-,17+/m1/s1.
What are the key properties of methyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate?
methyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate has a molecular weight of 479.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4S)-5-[4-(hydroxymethyl)phenyl]-2-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]-3,4-dihydropyrazol-4-yl]-N-methylcarbamate is sourced from PubChem (CID 170369293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).