4-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide

C27H31ClF3N5O3 — CID 142478013

IUPAC4-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide
SMILESCC[C@H](C)COc1c(C)ncnc1Oc1cc(C(=O)Nc2cc(NCCNC)cc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C27H31ClF3N5O3/c1-5-16(2)14-38-24-17(3)34-15-35-26(24)39-23-10-18(6-7-22(23)28)25(37)36-21-12-19(27(29,30)31)11-20(13-21)33-9-8-32-4/h6-7,10-13,15-16,32-33H,5,8-9,14H2,1-4H3,(H,36,37)/t16-/m0/s1
InChIKeyAATVHRQNXNKBRF-INIZCTEOSA-N
MW566.02 g/mol
LogP6.56
Rot. Bonds12

About 4-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide

4-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide (PubChem CID 142478013) has the molecular formula C27H31ClF3N5O3 and a molecular weight of 566.02 g/mol. Its IUPAC name is 4-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide
PubChem CID142478013
Molecular FormulaC27H31ClF3N5O3
Molecular Weight566.02 g/mol
Exact Mass565.21
IUPAC Name4-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide
SMILESCC[C@H](C)COc1c(C)ncnc1Oc1cc(C(=O)Nc2cc(NCCNC)cc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C27H31ClF3N5O3/c1-5-16(2)14-38-24-17(3)34-15-35-26(24)39-23-10-18(6-7-22(23)28)25(37)36-21-12-19(27(29,30)31)11-20(13-21)33-9-8-32-4/h6-7,10-13,15-16,32-33H,5,8-9,14H2,1-4H3,(H,36,37)/t16-/m0/s1
InChIKeyAATVHRQNXNKBRF-INIZCTEOSA-N
XLogP6.56
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.02
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 135386304
4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(3S)-3-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 142477894
N-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-methoxybenzamide
CID 2268375
4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 135385705
4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide
CID 135385605
4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 135385761
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylbenzamide
CID 58396624
3-[7-[2-(4-ethylpiperazin-1-yl)ethylamino]-6-methoxyquinazolin-4-yl]oxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 169304229
3,5-dichloro-4-ethoxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 1297495
N-[3,5-bis(trifluoromethyl)phenyl]-3-ethoxybenzamide
CID 1371534
2-(butan-2-ylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109165946
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide?
The IUPAC name of 4-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide (CID 142478013) is 4-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide.
What is the SMILES notation for 4-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide?
The canonical SMILES for 4-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide is CC[C@H](C)COc1c(C)ncnc1Oc1cc(C(=O)Nc2cc(NCCNC)cc(C(F)(F)F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide?
The InChIKey is AATVHRQNXNKBRF-INIZCTEOSA-N. The full InChI is InChI=1S/C27H31ClF3N5O3/c1-5-16(2)14-38-24-17(3)34-15-35-26(24)39-23-10-18(6-7-22(23)28)25(37)36-21-12-19(27(29,30)31)11-20(13-21)33-9-8-32-4/h6-7,10-13,15-16,32-33H,5,8-9,14H2,1-4H3,(H,36,37)/t16-/m0/s1.
What are the key properties of 4-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide?
4-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide has a molecular weight of 566.02 g/mol, XLogP of 6.56, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 142478013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).