N-[[4-chloro-3-[[4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]carbamothioylamino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C25H26Cl2F3N5O4S — CID 86674356

IUPACN-[[4-chloro-3-[[4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]carbamothioylamino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCOC[C@@H]1CCCN1c1cc(NC(=S)Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C25H26Cl2F3N5O4S/c1-39-13-15-3-2-8-34(15)20-11-19(21(35(37)38)10-17(20)27)33-23(40)32-18-9-14(4-5-16(18)26)12-31-22(36)24(6-7-24)25(28,29)30/h4-5,9-11,15H,2-3,6-8,12-13H2,1H3,(H,31,36)(H2,32,33,40)/t15-/m0/s1
InChIKeyGBMZEOYKPFKLAT-HNNXBMFYSA-N
MW620.48 g/mol
LogP6.28
Rot. Bonds9

About N-[[4-chloro-3-[[4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]carbamothioylamino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[[4-chloro-3-[[4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]carbamothioylamino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 86674356) has the molecular formula C25H26Cl2F3N5O4S and a molecular weight of 620.48 g/mol. Its IUPAC name is N-[[4-chloro-3-[[4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]carbamothioylamino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[[4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]carbamothioylamino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID86674356
Molecular FormulaC25H26Cl2F3N5O4S
Molecular Weight620.48 g/mol
Exact Mass619.10
IUPAC NameN-[[4-chloro-3-[[4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]carbamothioylamino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCOC[C@@H]1CCCN1c1cc(NC(=S)Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C25H26Cl2F3N5O4S/c1-39-13-15-3-2-8-34(15)20-11-19(21(35(37)38)10-17(20)27)33-23(40)32-18-9-14(4-5-16(18)26)12-31-22(36)24(6-7-24)25(28,29)30/h4-5,9-11,15H,2-3,6-8,12-13H2,1H3,(H,31,36)(H2,32,33,40)/t15-/m0/s1
InChIKeyGBMZEOYKPFKLAT-HNNXBMFYSA-N
XLogP6.28
TPSA108.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.48
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-(3-(3-(2-Amino-4-chloro-5-(2-(methoxymethyl)pyrrolidin-1-yl)phenyl)thioureido)-4-chlorobenzyl)-1-(trifluoromethyl)cyclopropanecarboxamide
CID 86674358
N-[[3-[[2-amino-5-chloro-4-(3,3-difluoropyrrolidin-1-yl)phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-2,2-dimethylpropanamide
CID 88538233
N-[[4-chloro-3-[[4-chloro-5-[2-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]carbamothioylamino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 89251704
N-[[3-[[2-amino-4-chloro-5-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 89251714

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[[4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]carbamothioylamino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[4-chloro-3-[[4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]carbamothioylamino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 86674356) is N-[[4-chloro-3-[[4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]carbamothioylamino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-[[4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]carbamothioylamino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-chloro-3-[[4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]carbamothioylamino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is COC[C@@H]1CCCN1c1cc(NC(=S)Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[[4-chloro-3-[[4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]carbamothioylamino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is GBMZEOYKPFKLAT-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26Cl2F3N5O4S/c1-39-13-15-3-2-8-34(15)20-11-19(21(35(37)38)10-17(20)27)33-23(40)32-18-9-14(4-5-16(18)26)12-31-22(36)24(6-7-24)25(28,29)30/h4-5,9-11,15H,2-3,6-8,12-13H2,1H3,(H,31,36)(H2,32,33,40)/t15-/m0/s1.
What are the key properties of N-[[4-chloro-3-[[4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]carbamothioylamino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[[4-chloro-3-[[4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]carbamothioylamino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 620.48 g/mol, XLogP of 6.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[[4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]carbamothioylamino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 86674356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).