ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate

C35H39F9N4O3 — CID 87263161

IUPACethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate
SMILESCCCN(CC1CC1)c1ccc(C(F)(F)F)cc1C(C)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)OCC)cn1
InChIInChI=1S/C35H39F9N4O3/c1-4-12-47(20-23-8-9-23)30-11-10-25(33(36,37)38)17-29(30)22(3)48(21-24-14-26(34(39,40)41)16-27(15-24)35(42,43)44)32-45-18-28(19-46-32)51-13-6-7-31(49)50-5-2/h10-11,14-19,22-23H,4-9,12-13,20-21H2,1-3H3
InChIKeyMSDKDHKRVXNOMS-UHFFFAOYSA-N
MW734.70 g/mol
LogP9.65
Rot. Bonds16

About ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate

ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate (PubChem CID 87263161) has the molecular formula C35H39F9N4O3 and a molecular weight of 734.70 g/mol. Its IUPAC name is ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate
PubChem CID87263161
Molecular FormulaC35H39F9N4O3
Molecular Weight734.70 g/mol
Exact Mass734.29
IUPAC Nameethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate
SMILESCCCN(CC1CC1)c1ccc(C(F)(F)F)cc1C(C)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)OCC)cn1
InChIInChI=1S/C35H39F9N4O3/c1-4-12-47(20-23-8-9-23)30-11-10-25(33(36,37)38)17-29(30)22(3)48(21-24-14-26(34(39,40)41)16-27(15-24)35(42,43)44)32-45-18-28(19-46-32)51-13-6-7-31(49)50-5-2/h10-11,14-19,22-23H,4-9,12-13,20-21H2,1-3H3
InChIKeyMSDKDHKRVXNOMS-UHFFFAOYSA-N
XLogP9.65
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.70
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate?
The IUPAC name of ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate (CID 87263161) is ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate is CCCN(CC1CC1)c1ccc(C(F)(F)F)cc1C(C)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)OCC)cn1.
What is the InChIKey of ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate?
The InChIKey is MSDKDHKRVXNOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F9N4O3/c1-4-12-47(20-23-8-9-23)30-11-10-25(33(36,37)38)17-29(30)22(3)48(21-24-14-26(34(39,40)41)16-27(15-24)35(42,43)44)32-45-18-28(19-46-32)51-13-6-7-31(49)50-5-2/h10-11,14-19,22-23H,4-9,12-13,20-21H2,1-3H3.
What are the key properties of ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate?
ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate has a molecular weight of 734.70 g/mol, XLogP of 9.65, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate is sourced from PubChem (CID 87263161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).