(4S)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one

C22H27Cl4F3N2O2 — CID 76902004

IUPAC(4S)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC[C@H]1CCc1c(N(CCCl)CCCl)cc(C(F)(F)F)cc1N(CCCl)CCCl
InChIInChI=1S/C22H27Cl4F3N2O2/c1-15-16(14-33-21(15)32)2-3-18-19(30(8-4-23)9-5-24)12-17(22(27,28)29)13-20(18)31(10-6-25)11-7-26/h12-13,16H,1-11,14H2/t16-/m1/s1
InChIKeyHQDAKQCLQRJIAX-MRXNPFEDSA-N
MW550.28 g/mol
LogP5.94
Rot. Bonds13

About (4S)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one

(4S)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one (PubChem CID 76902004) has the molecular formula C22H27Cl4F3N2O2 and a molecular weight of 550.28 g/mol. Its IUPAC name is (4S)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one
PubChem CID76902004
Molecular FormulaC22H27Cl4F3N2O2
Molecular Weight550.28 g/mol
Exact Mass548.08
IUPAC Name(4S)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC[C@H]1CCc1c(N(CCCl)CCCl)cc(C(F)(F)F)cc1N(CCCl)CCCl
InChIInChI=1S/C22H27Cl4F3N2O2/c1-15-16(14-33-21(15)32)2-3-18-19(30(8-4-23)9-5-24)12-17(22(27,28)29)13-20(18)31(10-6-25)11-7-26/h12-13,16H,1-11,14H2/t16-/m1/s1
InChIKeyHQDAKQCLQRJIAX-MRXNPFEDSA-N
XLogP5.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.28
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one
CID 76902194

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one?
The IUPAC name of (4S)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one (CID 76902004) is (4S)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for (4S)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one?
The canonical SMILES for (4S)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one is C=C1C(=O)OC[C@H]1CCc1c(N(CCCl)CCCl)cc(C(F)(F)F)cc1N(CCCl)CCCl.
What is the InChIKey of (4S)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one?
The InChIKey is HQDAKQCLQRJIAX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27Cl4F3N2O2/c1-15-16(14-33-21(15)32)2-3-18-19(30(8-4-23)9-5-24)12-17(22(27,28)29)13-20(18)31(10-6-25)11-7-26/h12-13,16H,1-11,14H2/t16-/m1/s1.
What are the key properties of (4S)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one?
(4S)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one has a molecular weight of 550.28 g/mol, XLogP of 5.94, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 76902004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).