2-(4-nitrophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

C23H20F3N5O3S — CID 10164139

IUPAC2-(4-nitrophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(Sc2ccc([N+](=O)[O-])cc2)nc1N1CCCC1
InChIInChI=1S/C23H20F3N5O3S/c24-23(25,26)16-5-3-15(4-6-16)13-27-21(32)19-14-28-22(29-20(19)30-11-1-2-12-30)35-18-9-7-17(8-10-18)31(33)34/h3-10,14H,1-2,11-13H2,(H,27,32)
InChIKeyKHUBEIZICHSYQA-UHFFFAOYSA-N
MW503.51 g/mol
LogP5.09
Rot. Bonds7

About 2-(4-nitrophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

2-(4-nitrophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 10164139) has the molecular formula C23H20F3N5O3S and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID10164139
Molecular FormulaC23H20F3N5O3S
Molecular Weight503.51 g/mol
Exact Mass503.12
IUPAC Name2-(4-nitrophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(Sc2ccc([N+](=O)[O-])cc2)nc1N1CCCC1
InChIInChI=1S/C23H20F3N5O3S/c24-23(25,26)16-5-3-15(4-6-16)13-27-21(32)19-14-28-22(29-20(19)30-11-1-2-12-30)35-18-9-7-17(8-10-18)31(33)34/h3-10,14H,1-2,11-13H2,(H,27,32)
InChIKeyKHUBEIZICHSYQA-UHFFFAOYSA-N
XLogP5.09
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide
CID 11582001
N-[4-(Methylsulfanyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-YL)pyrimidin-4-amine
CID 91892614
2-(2-chlorophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 10206810
4-(Benzylamino)-2-[3-[(3,3-difluoropyrrolidine-1-carbonyl)amino]anilino]pyrimidine-5-carboxamide
CID 58098839
2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 70003321
4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 91281932
5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 170761018
2-(4-nitroanilino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 10117035
2-[(3-methylphenyl)methylsulfanyl]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 10140993
2-benzylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 10227213
4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-N-[(3-nitrophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 15411195
N-[4-(difluoromethylsulfanyl)phenyl]-2-phenylpyrimidine-5-carboxamide
CID 56079141

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 10164139) is 2-(4-nitrophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(Sc2ccc([N+](=O)[O-])cc2)nc1N1CCCC1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is KHUBEIZICHSYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3S/c24-23(25,26)16-5-3-15(4-6-16)13-27-21(32)19-14-28-22(29-20(19)30-11-1-2-12-30)35-18-9-7-17(8-10-18)31(33)34/h3-10,14H,1-2,11-13H2,(H,27,32).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
2-(4-nitrophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 503.51 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 10164139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).