N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide

C24H22F3N5O3 — CID 59496472

IUPACN-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide
SMILESO=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccnnc1
InChIInChI=1S/C24H22F3N5O3/c25-24(26,27)19-3-1-2-4-20(19)31-18-7-5-16(6-8-18)13-28-22(34)23(10-12-35-15-23)32-21(33)17-9-11-29-30-14-17/h1-9,11,14,31H,10,12-13,15H2,(H,28,34)(H,32,33)/t23-/m0/s1
InChIKeyCAALSEWBAQXNLQ-QHCPKHFHSA-N
MW485.47 g/mol
LogP3.44
Rot. Bonds7

About N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide

N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide (PubChem CID 59496472) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide
PubChem CID59496472
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC NameN-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide
SMILESO=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccnnc1
InChIInChI=1S/C24H22F3N5O3/c25-24(26,27)19-3-1-2-4-20(19)31-18-7-5-16(6-8-18)13-28-22(34)23(10-12-35-15-23)32-21(33)17-9-11-29-30-14-17/h1-9,11,14,31H,10,12-13,15H2,(H,28,34)(H,32,33)/t23-/m0/s1
InChIKeyCAALSEWBAQXNLQ-QHCPKHFHSA-N
XLogP3.44
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
CID 67542491
2-(methylamino)-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide
CID 59496287
2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide
CID 59496460
2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide
CID 59496512
2-methoxy-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide
CID 67542927
6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide
CID 90966946
6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridine-2-carboxamide
CID 91522612
(3S)-3-amino-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 66617106
(3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 46898764
(2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate
CID 66617123
N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide
CID 46899223
N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide
CID 67542803

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide?
The IUPAC name of N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide (CID 59496472) is N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide?
The canonical SMILES for N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide is O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccnnc1.
What is the InChIKey of N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide?
The InChIKey is CAALSEWBAQXNLQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c25-24(26,27)19-3-1-2-4-20(19)31-18-7-5-16(6-8-18)13-28-22(34)23(10-12-35-15-23)32-21(33)17-9-11-29-30-14-17/h1-9,11,14,31H,10,12-13,15H2,(H,28,34)(H,32,33)/t23-/m0/s1.
What are the key properties of N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide?
N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide is sourced from PubChem (CID 59496472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).