N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide

C30H24ClF3N4O3 — CID 167131568

IUPACN-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N(C=O)c2ccncc2N(C)c2ccc(OCc3ccc(C(F)(F)F)cc3)c(Cl)c2)c1
InChIInChI=1S/C30H24ClF3N4O3/c1-3-29(40)36-22-5-4-6-24(15-22)38(19-39)26-13-14-35-17-27(26)37(2)23-11-12-28(25(31)16-23)41-18-20-7-9-21(10-8-20)30(32,33)34/h3-17,19H,1,18H2,2H3,(H,36,40)
InChIKeyZJCMYLXMJLQRHG-UHFFFAOYSA-N
MW580.99 g/mol
LogP7.52
Rot. Bonds10

About N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide

N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide (PubChem CID 167131568) has the molecular formula C30H24ClF3N4O3 and a molecular weight of 580.99 g/mol. Its IUPAC name is N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide
PubChem CID167131568
Molecular FormulaC30H24ClF3N4O3
Molecular Weight580.99 g/mol
Exact Mass580.15
IUPAC NameN-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N(C=O)c2ccncc2N(C)c2ccc(OCc3ccc(C(F)(F)F)cc3)c(Cl)c2)c1
InChIInChI=1S/C30H24ClF3N4O3/c1-3-29(40)36-22-5-4-6-24(15-22)38(19-39)26-13-14-35-17-27(26)37(2)23-11-12-28(25(31)16-23)41-18-20-7-9-21(10-8-20)30(32,33)34/h3-17,19H,1,18H2,2H3,(H,36,40)
InChIKeyZJCMYLXMJLQRHG-UHFFFAOYSA-N
XLogP7.52
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.99
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[(3,4-difluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-[3-(methylamino)phenyl]formamide
CID 145296015
N-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 166924916
N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 163280650
N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]pyridine-4-carboxamide
CID 156755436
N-[4-[(2-chloro-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449544
N-[3-[[3-(N-nitroso-3-phenylmethoxyanilino)-4-pyridinyl]amino]phenyl]prop-2-enamide
CID 145296037
N-pyridin-3-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]benzamide
CID 59607236
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-phenylbenzamide
CID 155154021
2-chloro-4-(chloromethyl)-1-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 63536063
N-[[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 59768534
N-[3-chloro-4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 175055653
(4-chlorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate
CID 126496672

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide (CID 167131568) is N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N(C=O)c2ccncc2N(C)c2ccc(OCc3ccc(C(F)(F)F)cc3)c(Cl)c2)c1.
What is the InChIKey of N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide?
The InChIKey is ZJCMYLXMJLQRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF3N4O3/c1-3-29(40)36-22-5-4-6-24(15-22)38(19-39)26-13-14-35-17-27(26)37(2)23-11-12-28(25(31)16-23)41-18-20-7-9-21(10-8-20)30(32,33)34/h3-17,19H,1,18H2,2H3,(H,36,40).
What are the key properties of N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide?
N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide has a molecular weight of 580.99 g/mol, XLogP of 7.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 167131568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).